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/S100A9_5UTR_with_con-21677afa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((..((((....))))...))))))))......._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 6, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 5, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 4, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((..((((....))))...))))))))......._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 6, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 5, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 4, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((..((((....))))...))))))))......._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 6, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 5, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 4, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((..((((....))))...))))))))......._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 6, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 5, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 4, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((..((((....))))...))))))))......._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 6, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 5, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 4, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((..((((....))))...))))))))......._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 6, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 5, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 4, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((..((((....))))...))))))))......._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 6, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 5, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 4, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((..((((....))))...))))))))......._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 6, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 5, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 4, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((..((((....))))...))))))))......._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 6, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 5, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 4, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A9_5UTR_with_con-21677afa/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((..((((....))))...))))))))......._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 6, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 5, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 4, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 3, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 2, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 351.286466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 351.286466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 513.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 351.286466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 351.286466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 513.367 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 351.286466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 351.286466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 513.367 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 351.286466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 351.286466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 513.367 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 351.286466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 351.286466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 513.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 351.286466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 351.286466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 513.367 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 351.286466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 351.286466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 513.367 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 351.286466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 351.286466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 513.367 (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: 1 Temperature: 1.300000 Total energy: 351.286466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 351.286466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 513.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 351.286466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 351.286466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 513.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -336.771679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.771679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.971527 (E_RNA) where: Base-Base interactions energy: -211.089 where: short stacking energy: -108.449 Base-Backbone interact. energy: -0.732 local terms energy: -130.149671 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -372.590772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.590772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.190953 (E_RNA) where: Base-Base interactions energy: -245.234 where: short stacking energy: -109.263 Base-Backbone interact. energy: -1.040 local terms energy: -130.916980 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 4.600 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -352.238459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.238459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.751768 (E_RNA) where: Base-Base interactions energy: -241.608 where: short stacking energy: -104.657 Base-Backbone interact. energy: 2.189 local terms energy: -118.332566 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -292.806020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.806020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.394992 (E_RNA) where: Base-Base interactions energy: -200.682 where: short stacking energy: -88.980 Base-Backbone interact. energy: -0.325 local terms energy: -104.387593 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 12.589 (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: 2 Temperature: 1.100000 Total energy: -276.442518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.442518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.055890 (E_RNA) where: Base-Base interactions energy: -179.411 where: short stacking energy: -83.613 Base-Backbone interact. energy: -0.355 local terms energy: -109.289839 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 12.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -318.845299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.845299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.437098 (E_RNA) where: Base-Base interactions energy: -216.162 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.127 local terms energy: -107.148652 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -289.316558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.316558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.663668 (E_RNA) where: Base-Base interactions energy: -192.016 where: short stacking energy: -79.722 Base-Backbone interact. energy: -0.179 local terms energy: -99.468863 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -325.806536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.806536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.908954 (E_RNA) where: Base-Base interactions energy: -217.240 where: short stacking energy: -87.230 Base-Backbone interact. energy: -0.331 local terms energy: -108.337927 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -13.254 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -291.771565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.771565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.348992 (E_RNA) where: Base-Base interactions energy: -191.877 where: short stacking energy: -91.689 Base-Backbone interact. energy: -0.563 local terms energy: -104.908377 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -218.933387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.933387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.174652 (E_RNA) where: Base-Base interactions energy: -140.264 where: short stacking energy: -64.208 Base-Backbone interact. energy: 0.450 local terms energy: -87.360076 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 8.241 (S_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: -362.902171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.902171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.703129 (E_RNA) where: Base-Base interactions energy: -242.680 where: short stacking energy: -119.313 Base-Backbone interact. energy: -1.021 local terms energy: -123.002114 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 3.801 (S_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: -407.060785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.060785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.165098 (E_RNA) where: Base-Base interactions energy: -262.476 where: short stacking energy: -111.233 Base-Backbone interact. energy: -0.241 local terms energy: -144.447249 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -377.900619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.900619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.351079 (E_RNA) where: Base-Base interactions energy: -257.759 where: short stacking energy: -116.838 Base-Backbone interact. energy: 0.896 local terms energy: -121.488060 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -24.801 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -341.087926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.087926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.701277 (E_RNA) where: Base-Base interactions energy: -235.975 where: short stacking energy: -108.144 Base-Backbone interact. energy: -0.624 local terms energy: -111.102374 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 6.613 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -324.750892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.750892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.335581 (E_RNA) where: Base-Base interactions energy: -216.346 where: short stacking energy: -94.428 Base-Backbone interact. energy: -0.220 local terms energy: -110.770100 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 2.585 (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: 3 Temperature: 1.150000 Total energy: -378.680230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.680230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.058338 (E_RNA) where: Base-Base interactions energy: -264.167 where: short stacking energy: -121.394 Base-Backbone interact. energy: -0.829 local terms energy: -114.062443 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -340.546474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.546474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.413003 (E_RNA) where: Base-Base interactions energy: -220.968 where: short stacking energy: -94.266 Base-Backbone interact. energy: 1.186 local terms energy: -121.630822 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -19.818 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: 3 Temperature: 1.250000 Total energy: -380.109102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.109102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.177054 (E_RNA) where: Base-Base interactions energy: -264.379 where: short stacking energy: -111.967 Base-Backbone interact. energy: 0.182 local terms energy: -115.980687 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -24.389 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -310.049591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.049591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.380752 (E_RNA) where: Base-Base interactions energy: -196.656 where: short stacking energy: -79.157 Base-Backbone interact. energy: -0.517 local terms energy: -116.207959 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -301.636924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.636924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.126111 (E_RNA) where: Base-Base interactions energy: -195.915 where: short stacking energy: -74.341 Base-Backbone interact. energy: -2.330 local terms energy: -104.880788 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -439.699740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.699740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.705101 (E_RNA) where: Base-Base interactions energy: -299.771 where: short stacking energy: -125.897 Base-Backbone interact. energy: -1.068 local terms energy: -138.866451 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -348.866863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.866863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.905627 (E_RNA) where: Base-Base interactions energy: -236.625 where: short stacking energy: -98.885 Base-Backbone interact. energy: -0.264 local terms energy: -117.016697 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -422.006943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.006943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.190516 (E_RNA) where: Base-Base interactions energy: -294.920 where: short stacking energy: -131.563 Base-Backbone interact. energy: -0.124 local terms energy: -127.145566 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -356.545730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.545730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.946924 (E_RNA) where: Base-Base interactions energy: -245.818 where: short stacking energy: -101.926 Base-Backbone interact. energy: -1.990 local terms energy: -117.138458 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -411.535365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.535365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.838124 (E_RNA) where: Base-Base interactions energy: -279.515 where: short stacking energy: -130.214 Base-Backbone interact. energy: -0.308 local terms energy: -132.015267 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -37.943 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -347.453036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.453036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.271910 (E_RNA) where: Base-Base interactions energy: -235.214 where: short stacking energy: -94.365 Base-Backbone interact. energy: -0.300 local terms energy: -113.757659 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -20.207 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -366.354683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.354683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.613202 (E_RNA) where: Base-Base interactions energy: -243.065 where: short stacking energy: -99.429 Base-Backbone interact. energy: -0.413 local terms energy: -123.135186 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -26.493 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -344.296524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.296524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.586367 (E_RNA) where: Base-Base interactions energy: -230.475 where: short stacking energy: -93.590 Base-Backbone interact. energy: -0.083 local terms energy: -114.028990 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -356.681182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.681182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.792889 (E_RNA) where: Base-Base interactions energy: -237.959 where: short stacking energy: -93.913 Base-Backbone interact. energy: -0.749 local terms energy: -118.084617 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -29.577 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -351.140659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.140659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.269999 (E_RNA) where: Base-Base interactions energy: -241.351 where: short stacking energy: -92.702 Base-Backbone interact. energy: -0.471 local terms energy: -109.448542 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -16.597 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -437.114612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.114612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.224716 (E_RNA) where: Base-Base interactions energy: -293.215 where: short stacking energy: -141.141 Base-Backbone interact. energy: 0.861 local terms energy: -144.870482 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -37.307 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -449.055462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.055462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.377842 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -139.274 Base-Backbone interact. energy: -0.087 local terms energy: -145.920176 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -38.322 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -340.625833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.625833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.036599 (E_RNA) where: Base-Base interactions energy: -217.306 where: short stacking energy: -105.507 Base-Backbone interact. energy: -0.266 local terms energy: -125.465528 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -397.014341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.014341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.450197 (E_RNA) where: Base-Base interactions energy: -275.486 where: short stacking energy: -128.737 Base-Backbone interact. energy: -0.113 local terms energy: -121.850901 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -365.342744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.342744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.940863 (E_RNA) where: Base-Base interactions energy: -252.293 where: short stacking energy: -117.473 Base-Backbone interact. energy: -0.257 local terms energy: -120.390488 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -376.894340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.894340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.242114 (E_RNA) where: Base-Base interactions energy: -254.945 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.516 local terms energy: -121.781142 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -24.038 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -357.847659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.847659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.541684 (E_RNA) where: Base-Base interactions energy: -238.958 where: short stacking energy: -101.928 Base-Backbone interact. energy: -1.619 local terms energy: -117.964652 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -348.435871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.435871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.011099 (E_RNA) where: Base-Base interactions energy: -241.746 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.135 local terms energy: -107.129414 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -381.621851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.621851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.857510 (E_RNA) where: Base-Base interactions energy: -267.409 where: short stacking energy: -118.111 Base-Backbone interact. energy: -0.440 local terms energy: -114.008306 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -26.183 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -372.483779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.483779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.583852 (E_RNA) where: Base-Base interactions energy: -261.859 where: short stacking energy: -106.491 Base-Backbone interact. energy: 3.705 local terms energy: -114.429816 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -29.436 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: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -475.757226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.757226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.795961 (E_RNA) where: Base-Base interactions energy: -320.714 where: short stacking energy: -146.789 Base-Backbone interact. energy: 0.538 local terms energy: -155.619136 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -42.580 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -428.081785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.081785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.799382 (E_RNA) where: Base-Base interactions energy: -291.441 where: short stacking energy: -132.534 Base-Backbone interact. energy: -0.340 local terms energy: -137.018498 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -422.474849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.474849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.835122 (E_RNA) where: Base-Base interactions energy: -285.914 where: short stacking energy: -135.058 Base-Backbone interact. energy: 0.663 local terms energy: -137.583742 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -334.933036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.933036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.633166 (E_RNA) where: Base-Base interactions energy: -226.563 where: short stacking energy: -99.109 Base-Backbone interact. energy: -0.150 local terms energy: -113.919757 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -398.946764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.946764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.242340 (E_RNA) where: Base-Base interactions energy: -269.173 where: short stacking energy: -112.215 Base-Backbone interact. energy: -0.050 local terms energy: -130.019653 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -373.254205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.254205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.676430 (E_RNA) where: Base-Base interactions energy: -255.079 where: short stacking energy: -106.369 Base-Backbone interact. energy: -0.139 local terms energy: -122.457725 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -371.374625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.374625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.652734 (E_RNA) where: Base-Base interactions energy: -250.254 where: short stacking energy: -102.121 Base-Backbone interact. energy: -0.496 local terms energy: -120.902897 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -361.615138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.615138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.949387 (E_RNA) where: Base-Base interactions energy: -252.472 where: short stacking energy: -98.892 Base-Backbone interact. energy: -0.260 local terms energy: -109.216563 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -19.790 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -370.841625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.841625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.160407 (E_RNA) where: Base-Base interactions energy: -260.662 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.051 local terms energy: -110.447704 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -20.517 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -386.174223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.174223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.405947 (E_RNA) where: Base-Base interactions energy: -265.244 where: short stacking energy: -112.323 Base-Backbone interact. energy: -0.467 local terms energy: -120.694913 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -30.766 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -501.037443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.037443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.261035 (E_RNA) where: Base-Base interactions energy: -334.911 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.574 local terms energy: -165.776036 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -437.699551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.699551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.116334 (E_RNA) where: Base-Base interactions energy: -289.309 where: short stacking energy: -136.665 Base-Backbone interact. energy: -0.128 local terms energy: -148.679405 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -433.364632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.364632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.649330 (E_RNA) where: Base-Base interactions energy: -286.661 where: short stacking energy: -138.746 Base-Backbone interact. energy: 0.050 local terms energy: -147.038840 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -415.904494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.904494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.061594 (E_RNA) where: Base-Base interactions energy: -288.860 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.140 local terms energy: -127.062116 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -32.274 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -345.515779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.515779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.841639 (E_RNA) where: Base-Base interactions energy: -232.755 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.033 local terms energy: -114.053801 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -386.984933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.984933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404691 (E_RNA) where: Base-Base interactions energy: -264.191 where: short stacking energy: -119.788 Base-Backbone interact. energy: -0.186 local terms energy: -126.027349 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -375.744554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.744554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.968884 (E_RNA) where: Base-Base interactions energy: -253.979 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.074 local terms energy: -121.915470 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -28.145 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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -415.657760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.657760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.860164 (E_RNA) where: Base-Base interactions energy: -285.569 where: short stacking energy: -122.882 Base-Backbone interact. energy: 0.251 local terms energy: -130.542216 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -388.684776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.684776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.895479 (E_RNA) where: Base-Base interactions energy: -266.915 where: short stacking energy: -112.697 Base-Backbone interact. energy: -0.010 local terms energy: -121.970287 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -32.894 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -396.430053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.430053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.536148 (E_RNA) where: Base-Base interactions energy: -278.728 where: short stacking energy: -115.739 Base-Backbone interact. energy: 3.243 local terms energy: -121.050275 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -33.713 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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -494.609434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.609434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.891808 (E_RNA) where: Base-Base interactions energy: -336.568 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.864 local terms energy: -157.459488 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -464.216487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.216487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.316248 (E_RNA) where: Base-Base interactions energy: -316.386 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.115 local terms energy: -147.815369 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -42.881 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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -453.152960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.152960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.669411 (E_RNA) where: Base-Base interactions energy: -307.894 where: short stacking energy: -141.930 Base-Backbone interact. energy: 0.430 local terms energy: -146.205834 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -42.872 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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -411.527432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.527432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.664033 (E_RNA) where: Base-Base interactions energy: -279.223 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.084 local terms energy: -132.356967 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -438.273453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.273453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.549068 (E_RNA) where: Base-Base interactions energy: -301.476 where: short stacking energy: -134.943 Base-Backbone interact. energy: -0.002 local terms energy: -137.071680 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -334.679379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.679379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.371537 (E_RNA) where: Base-Base interactions energy: -227.368 where: short stacking energy: -97.972 Base-Backbone interact. energy: -0.609 local terms energy: -109.395252 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -424.201566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.201566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.974704 (E_RNA) where: Base-Base interactions energy: -281.553 where: short stacking energy: -128.607 Base-Backbone interact. energy: -0.203 local terms energy: -143.218354 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -40.970 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: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -366.359689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.359689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.878547 (E_RNA) where: Base-Base interactions energy: -244.131 where: short stacking energy: -101.807 Base-Backbone interact. energy: -0.328 local terms energy: -122.420315 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -22.293 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -388.701727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.701727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.083588 (E_RNA) where: Base-Base interactions energy: -270.022 where: short stacking energy: -113.036 Base-Backbone interact. energy: 0.425 local terms energy: -119.486601 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -29.941 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: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -371.170475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.170475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.289305 (E_RNA) where: Base-Base interactions energy: -261.095 where: short stacking energy: -104.793 Base-Backbone interact. energy: 0.019 local terms energy: -110.213951 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -26.858 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: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -514.911392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.911392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.129715 (E_RNA) where: Base-Base interactions energy: -354.540 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.029 local terms energy: -160.560963 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -44.292 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: 9 Temperature: 0.950000 Total energy: -470.729282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.729282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.829936 (E_RNA) where: Base-Base interactions energy: -310.747 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.314 local terms energy: -159.769258 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -457.894199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.894199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.024352 (E_RNA) where: Base-Base interactions energy: -314.059 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.005 local terms energy: -143.959437 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -42.100 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: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -433.909224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.909224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.133980 (E_RNA) where: Base-Base interactions energy: -307.729 where: short stacking energy: -138.852 Base-Backbone interact. energy: -0.596 local terms energy: -125.809529 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -438.796115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.796115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.992067 (E_RNA) where: Base-Base interactions energy: -296.780 where: short stacking energy: -127.763 Base-Backbone interact. energy: -0.209 local terms energy: -142.003096 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -423.754964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.754964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.905847 (E_RNA) where: Base-Base interactions energy: -287.368 where: short stacking energy: -121.528 Base-Backbone interact. energy: 0.055 local terms energy: -136.591889 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -338.931973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.931973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.581439 (E_RNA) where: Base-Base interactions energy: -228.250 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.299 local terms energy: -112.032704 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -404.723609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.723609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.907932 (E_RNA) where: Base-Base interactions energy: -266.900 where: short stacking energy: -116.996 Base-Backbone interact. energy: -0.637 local terms energy: -137.371667 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -34.109 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: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -363.427344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.427344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.299168 (E_RNA) where: Base-Base interactions energy: -247.768 where: short stacking energy: -101.860 Base-Backbone interact. energy: -1.071 local terms energy: -115.460232 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -406.167563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.167563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.936036 (E_RNA) where: Base-Base interactions energy: -272.675 where: short stacking energy: -137.384 Base-Backbone interact. energy: 0.700 local terms energy: -134.961735 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -44.537 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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -497.515267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.515267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.561564 (E_RNA) where: Base-Base interactions energy: -342.071 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.085 local terms energy: -155.404890 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -41.497 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: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -460.429861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.429861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.781593 (E_RNA) where: Base-Base interactions energy: -310.633 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.580 local terms energy: -149.568168 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -460.629294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.629294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.834456 (E_RNA) where: Base-Base interactions energy: -313.813 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.291 local terms energy: -146.730395 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -459.442232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.442232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.058684 (E_RNA) where: Base-Base interactions energy: -308.216 where: short stacking energy: -138.502 Base-Backbone interact. energy: 0.767 local terms energy: -152.609165 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -431.287097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.287097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.607847 (E_RNA) where: Base-Base interactions energy: -292.898 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.007 local terms energy: -138.702509 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -419.620906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.620906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.792269 (E_RNA) where: Base-Base interactions energy: -289.628 where: short stacking energy: -125.883 Base-Backbone interact. energy: 0.351 local terms energy: -130.515210 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -34.605 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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -406.120476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.120476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.273603 (E_RNA) where: Base-Base interactions energy: -271.710 where: short stacking energy: -123.327 Base-Backbone interact. energy: 0.057 local terms energy: -134.620312 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -38.349 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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -362.121965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.121965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.247129 (E_RNA) where: Base-Base interactions energy: -248.350 where: short stacking energy: -105.972 Base-Backbone interact. energy: -0.278 local terms energy: -113.618709 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -21.944 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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -401.361270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.361270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.542978 (E_RNA) where: Base-Base interactions energy: -281.107 where: short stacking energy: -117.298 Base-Backbone interact. energy: -0.727 local terms energy: -119.709084 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -3.863 tors. eta vs tors. theta energy: -37.815 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: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -364.534629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.534629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601899 (E_RNA) where: Base-Base interactions energy: -264.229 where: short stacking energy: -106.360 Base-Backbone interact. energy: -0.386 local terms energy: -99.986874 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -24.280 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: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -480.776825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.776825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.213193 (E_RNA) where: Base-Base interactions energy: -324.618 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.038 local terms energy: -156.557146 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -44.202 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: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -474.926934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.926934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.188378 (E_RNA) where: Base-Base interactions energy: -315.042 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.012 local terms energy: -160.134361 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -461.614344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.614344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.029869 (E_RNA) where: Base-Base interactions energy: -323.222 where: short stacking energy: -146.946 Base-Backbone interact. energy: 0.620 local terms energy: -139.428491 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -43.892 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: 11 Temperature: 1.050000 Total energy: -447.219303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.219303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.417802 (E_RNA) where: Base-Base interactions energy: -309.985 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.026 local terms energy: -137.406800 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -37.859 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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -453.776280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.776280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.843426 (E_RNA) where: Base-Base interactions energy: -307.407 where: short stacking energy: -140.384 Base-Backbone interact. energy: -0.005 local terms energy: -146.431141 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -43.035 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: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -405.297177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.297177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.711638 (E_RNA) where: Base-Base interactions energy: -274.150 where: short stacking energy: -129.793 Base-Backbone interact. energy: -0.189 local terms energy: -131.372134 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -420.557925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.557925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.633450 (E_RNA) where: Base-Base interactions energy: -289.274 where: short stacking energy: -125.387 Base-Backbone interact. energy: -0.123 local terms energy: -131.236537 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -39.465 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -388.736940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.736940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.140396 (E_RNA) where: Base-Base interactions energy: -276.493 where: short stacking energy: -118.293 Base-Backbone interact. energy: -0.369 local terms energy: -112.277891 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -341.671137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.671137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.155791 (E_RNA) where: Base-Base interactions energy: -225.457 where: short stacking energy: -98.542 Base-Backbone interact. energy: -0.259 local terms energy: -116.439684 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -351.707133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.707133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.199347 (E_RNA) where: Base-Base interactions energy: -243.775 where: short stacking energy: -104.509 Base-Backbone interact. energy: -0.076 local terms energy: -108.348335 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -19.561 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: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -481.255812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.255812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.365290 (E_RNA) where: Base-Base interactions energy: -323.560 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.075 local terms energy: -157.730325 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -470.272769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.272769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.422109 (E_RNA) where: Base-Base interactions energy: -320.071 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.089 local terms energy: -150.261913 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -449.153383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.153383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.918348 (E_RNA) where: Base-Base interactions energy: -302.947 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.383 local terms energy: -146.588130 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -40.352 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: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -435.438556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.438556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.499102 (E_RNA) where: Base-Base interactions energy: -287.481 where: short stacking energy: -129.867 Base-Backbone interact. energy: -1.123 local terms energy: -146.895360 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -431.315487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.315487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.778513 (E_RNA) where: Base-Base interactions energy: -288.881 where: short stacking energy: -125.591 Base-Backbone interact. energy: -0.261 local terms energy: -142.636122 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -35.864 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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -384.917581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.917581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.280622 (E_RNA) where: Base-Base interactions energy: -246.967 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.194 local terms energy: -138.119730 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -31.593 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: 12 Temperature: 1.200000 Total energy: -411.029566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.029566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.183693 (E_RNA) where: Base-Base interactions energy: -279.635 where: short stacking energy: -117.988 Base-Backbone interact. energy: -0.090 local terms energy: -131.458632 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -35.252 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -394.540401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.540401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.595792 (E_RNA) where: Base-Base interactions energy: -267.825 where: short stacking energy: -116.675 Base-Backbone interact. energy: -0.307 local terms energy: -126.463791 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -31.974 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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -365.314268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.314268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.526682 (E_RNA) where: Base-Base interactions energy: -251.729 where: short stacking energy: -103.914 Base-Backbone interact. energy: -0.157 local terms energy: -113.640108 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -20.862 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: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -347.413351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.413351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.424613 (E_RNA) where: Base-Base interactions energy: -236.889 where: short stacking energy: -95.946 Base-Backbone interact. energy: 0.013 local terms energy: -110.547841 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -23.875 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: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -473.723222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.723222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.929161 (E_RNA) where: Base-Base interactions energy: -315.185 where: short stacking energy: -141.344 Base-Backbone interact. energy: 0.780 local terms energy: -159.524126 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -475.404748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.404748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.634708 (E_RNA) where: Base-Base interactions energy: -319.219 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.377 local terms energy: -156.038945 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -451.001529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.001529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.227384 (E_RNA) where: Base-Base interactions energy: -304.141 where: short stacking energy: -133.294 Base-Backbone interact. energy: -0.185 local terms energy: -146.901384 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -37.113 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: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -442.816821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.816821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.895141 (E_RNA) where: Base-Base interactions energy: -306.154 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.356 local terms energy: -136.385485 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -35.852 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: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -428.842650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.842650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.921201 (E_RNA) where: Base-Base interactions energy: -289.143 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.157 local terms energy: -139.621401 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -32.349 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: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -451.171789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.171789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.870360 (E_RNA) where: Base-Base interactions energy: -297.371 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.009 local terms energy: -154.490278 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -46.609 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: 13 Temperature: 1.200000 Total energy: -364.655336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.655336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.936253 (E_RNA) where: Base-Base interactions energy: -240.981 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.294 local terms energy: -123.661639 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -26.445 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: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -387.028624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.028624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.411747 (E_RNA) where: Base-Base interactions energy: -257.156 where: short stacking energy: -104.984 Base-Backbone interact. energy: -0.520 local terms energy: -129.735953 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -25.979 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -379.861564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.861564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.974339 (E_RNA) where: Base-Base interactions energy: -262.283 where: short stacking energy: -109.609 Base-Backbone interact. energy: -0.148 local terms energy: -117.543381 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -24.994 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: 13 Temperature: 1.350000 Total energy: -350.821942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.821942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.250674 (E_RNA) where: Base-Base interactions energy: -240.152 where: short stacking energy: -101.122 Base-Backbone interact. energy: -0.391 local terms energy: -110.707616 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -486.040469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.040469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.742618 (E_RNA) where: Base-Base interactions energy: -322.567 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.320 local terms energy: -163.855253 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -46.177 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -472.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.240954 (E_RNA) where: Base-Base interactions energy: -306.667 where: short stacking energy: -138.100 Base-Backbone interact. energy: -0.602 local terms energy: -165.972552 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -453.355178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.355178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.411852 (E_RNA) where: Base-Base interactions energy: -311.986 where: short stacking energy: -139.589 Base-Backbone interact. energy: -0.226 local terms energy: -141.200037 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -440.721204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.721204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.955488 (E_RNA) where: Base-Base interactions energy: -297.802 where: short stacking energy: -124.410 Base-Backbone interact. energy: -0.287 local terms energy: -142.866393 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -437.887886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.887886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.044994 (E_RNA) where: Base-Base interactions energy: -302.359 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.056 local terms energy: -135.629880 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -38.431 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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -422.887873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.887873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.972558 (E_RNA) where: Base-Base interactions energy: -292.160 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.194 local terms energy: -130.617905 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -42.563 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: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -414.774780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.774780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.001411 (E_RNA) where: Base-Base interactions energy: -275.758 where: short stacking energy: -128.726 Base-Backbone interact. energy: -0.071 local terms energy: -139.172382 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -371.610249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.610249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.753697 (E_RNA) where: Base-Base interactions energy: -263.849 where: short stacking energy: -118.119 Base-Backbone interact. energy: 1.502 local terms energy: -109.407059 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -28.815 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: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -374.453553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.453553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.832833 (E_RNA) where: Base-Base interactions energy: -252.415 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.388 local terms energy: -122.030114 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -27.009 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -358.437227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.437227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.738395 (E_RNA) where: Base-Base interactions energy: -236.530 where: short stacking energy: -96.583 Base-Backbone interact. energy: -0.156 local terms energy: -122.052659 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -25.496 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: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -471.255991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.255991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.353204 (E_RNA) where: Base-Base interactions energy: -315.822 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.452 local terms energy: -155.079011 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -474.620095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.620095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.954724 (E_RNA) where: Base-Base interactions energy: -319.208 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.028 local terms energy: -155.719040 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -458.773952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.773952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.936181 (E_RNA) where: Base-Base interactions energy: -310.499 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.010 local terms energy: -148.427404 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -451.213166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.213166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.286117 (E_RNA) where: Base-Base interactions energy: -309.400 where: short stacking energy: -136.301 Base-Backbone interact. energy: -0.964 local terms energy: -140.922385 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -40.584 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: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -436.594834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.594834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.893323 (E_RNA) where: Base-Base interactions energy: -302.743 where: short stacking energy: -127.998 Base-Backbone interact. energy: -0.427 local terms energy: -133.723071 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -36.371 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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -423.094140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.094140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.158829 (E_RNA) where: Base-Base interactions energy: -285.377 where: short stacking energy: -123.137 Base-Backbone interact. energy: -0.291 local terms energy: -137.490458 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -414.852929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.852929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.722415 (E_RNA) where: Base-Base interactions energy: -285.327 where: short stacking energy: -123.413 Base-Backbone interact. energy: -0.050 local terms energy: -130.345569 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -33.519 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: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -371.037970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.037970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.258575 (E_RNA) where: Base-Base interactions energy: -256.334 where: short stacking energy: -110.903 Base-Backbone interact. energy: -0.580 local terms energy: -114.344393 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -26.215 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -347.828213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.828213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.113945 (E_RNA) where: Base-Base interactions energy: -233.204 where: short stacking energy: -96.715 Base-Backbone interact. energy: 2.107 local terms energy: -117.016848 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -25.004 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -368.859637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.859637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.156501 (E_RNA) where: Base-Base interactions energy: -258.655 where: short stacking energy: -114.139 Base-Backbone interact. energy: 0.373 local terms energy: -110.874360 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -30.543 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: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -471.116799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.116799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.183893 (E_RNA) where: Base-Base interactions energy: -327.695 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.142 local terms energy: -143.347671 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -41.500 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -471.784799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.784799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.915110 (E_RNA) where: Base-Base interactions energy: -316.296 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.022 local terms energy: -155.597163 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -482.007620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.007620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.247808 (E_RNA) where: Base-Base interactions energy: -332.221 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.216 local terms energy: -149.810698 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -456.726557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.726557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.786176 (E_RNA) where: Base-Base interactions energy: -310.356 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.004 local terms energy: -146.426841 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -42.468 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: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -427.448179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.448179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.898488 (E_RNA) where: Base-Base interactions energy: -286.860 where: short stacking energy: -125.876 Base-Backbone interact. energy: -0.187 local terms energy: -140.851405 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -438.902770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.902770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.926596 (E_RNA) where: Base-Base interactions energy: -290.289 where: short stacking energy: -127.172 Base-Backbone interact. energy: -0.108 local terms energy: -148.529686 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -41.805 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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -408.099148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.099148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.271190 (E_RNA) where: Base-Base interactions energy: -282.019 where: short stacking energy: -119.881 Base-Backbone interact. energy: -1.140 local terms energy: -125.112213 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -383.952252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.952252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.178768 (E_RNA) where: Base-Base interactions energy: -263.675 where: short stacking energy: -117.691 Base-Backbone interact. energy: -1.093 local terms energy: -119.411542 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -378.626618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.626618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.815815 (E_RNA) where: Base-Base interactions energy: -265.023 where: short stacking energy: -109.062 Base-Backbone interact. energy: 0.553 local terms energy: -114.345639 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -27.380 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: 16 Temperature: 1.350000 Total energy: -354.206469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.206469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.138272 (E_RNA) where: Base-Base interactions energy: -235.628 where: short stacking energy: -99.393 Base-Backbone interact. energy: 0.249 local terms energy: -119.759236 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -21.698 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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -461.693839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.693839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.859909 (E_RNA) where: Base-Base interactions energy: -316.573 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.545 local terms energy: -144.741545 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -41.756 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: 17 Temperature: 0.950000 Total energy: -474.778282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.778282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.826897 (E_RNA) where: Base-Base interactions energy: -319.250 where: short stacking energy: -142.428 Base-Backbone interact. energy: 0.938 local terms energy: -156.514543 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -460.774875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.774875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.904216 (E_RNA) where: Base-Base interactions energy: -316.568 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.579 local terms energy: -143.757221 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -41.115 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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -448.899038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.899038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.381605 (E_RNA) where: Base-Base interactions energy: -305.589 where: short stacking energy: -132.596 Base-Backbone interact. energy: -0.744 local terms energy: -143.049447 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -434.789263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.789263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.063022 (E_RNA) where: Base-Base interactions energy: -300.516 where: short stacking energy: -137.129 Base-Backbone interact. energy: -1.072 local terms energy: -133.474099 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -427.919006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.919006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.173977 (E_RNA) where: Base-Base interactions energy: -290.122 where: short stacking energy: -128.973 Base-Backbone interact. energy: -0.164 local terms energy: -137.888131 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -37.663 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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -416.597705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.597705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.978283 (E_RNA) where: Base-Base interactions energy: -287.288 where: short stacking energy: -124.897 Base-Backbone interact. energy: -0.070 local terms energy: -129.620105 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -39.792 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: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -403.067806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.067806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.751409 (E_RNA) where: Base-Base interactions energy: -273.714 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.108 local terms energy: -129.929197 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -34.496 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: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -372.038582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.038582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.407009 (E_RNA) where: Base-Base interactions energy: -253.301 where: short stacking energy: -109.755 Base-Backbone interact. energy: -0.147 local terms energy: -118.958924 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -29.836 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -347.431728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.431728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.849824 (E_RNA) where: Base-Base interactions energy: -242.897 where: short stacking energy: -95.092 Base-Backbone interact. energy: -0.250 local terms energy: -104.702636 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -24.204 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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -462.753192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.753192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.898961 (E_RNA) where: Base-Base interactions energy: -310.361 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.334 local terms energy: -152.204026 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -477.601521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.601521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.629914 (E_RNA) where: Base-Base interactions energy: -325.110 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.514 local terms energy: -152.006055 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -456.178802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.178802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.364563 (E_RNA) where: Base-Base interactions energy: -313.144 where: short stacking energy: -143.706 Base-Backbone interact. energy: -0.714 local terms energy: -142.506104 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -44.690 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -450.740741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.740741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.888714 (E_RNA) where: Base-Base interactions energy: -307.384 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.686 local terms energy: -142.818689 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -43.780 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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -428.402546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.402546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.820959 (E_RNA) where: Base-Base interactions energy: -282.612 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.073 local terms energy: -146.135928 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -33.849 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -424.672777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.672777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.052870 (E_RNA) where: Base-Base interactions energy: -292.590 where: short stacking energy: -125.391 Base-Backbone interact. energy: -0.905 local terms energy: -131.557361 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -415.799871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.799871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.926162 (E_RNA) where: Base-Base interactions energy: -285.219 where: short stacking energy: -129.947 Base-Backbone interact. energy: -0.480 local terms energy: -130.227952 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.935 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: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -400.612601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.612601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.651214 (E_RNA) where: Base-Base interactions energy: -263.216 where: short stacking energy: -111.587 Base-Backbone interact. energy: -0.386 local terms energy: -137.049193 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -33.877 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -371.903037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.903037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.413184 (E_RNA) where: Base-Base interactions energy: -254.559 where: short stacking energy: -108.236 Base-Backbone interact. energy: -0.263 local terms energy: -117.591118 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -25.612 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: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -373.302523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.302523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.391370 (E_RNA) where: Base-Base interactions energy: -252.181 where: short stacking energy: -106.321 Base-Backbone interact. energy: 0.592 local terms energy: -121.802264 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -27.052 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: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -473.504582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.504582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.566337 (E_RNA) where: Base-Base interactions energy: -317.085 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.056 local terms energy: -156.424677 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -41.366 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: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -480.874687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.874687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.257218 (E_RNA) where: Base-Base interactions energy: -340.132 where: short stacking energy: -150.944 Base-Backbone interact. energy: -1.808 local terms energy: -139.317289 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -39.729 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: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -446.928815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.928815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.976725 (E_RNA) where: Base-Base interactions energy: -299.886 where: short stacking energy: -134.939 Base-Backbone interact. energy: 0.856 local terms energy: -147.946456 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -433.744684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.744684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.866232 (E_RNA) where: Base-Base interactions energy: -287.675 where: short stacking energy: -125.850 Base-Backbone interact. energy: -0.037 local terms energy: -146.154752 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -442.883367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.883367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.229624 (E_RNA) where: Base-Base interactions energy: -303.962 where: short stacking energy: -135.638 Base-Backbone interact. energy: -0.023 local terms energy: -139.245210 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.806 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: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -416.650006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.650006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.726333 (E_RNA) where: Base-Base interactions energy: -280.032 where: short stacking energy: -127.334 Base-Backbone interact. energy: -0.081 local terms energy: -136.613381 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -394.111631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.111631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.244205 (E_RNA) where: Base-Base interactions energy: -273.828 where: short stacking energy: -119.543 Base-Backbone interact. energy: -0.658 local terms energy: -119.757897 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -411.164162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.164162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.399526 (E_RNA) where: Base-Base interactions energy: -284.543 where: short stacking energy: -124.745 Base-Backbone interact. energy: -0.384 local terms energy: -126.472376 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -36.779 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: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -397.589418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.589418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.696677 (E_RNA) where: Base-Base interactions energy: -270.582 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.118 local terms energy: -126.997041 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -36.173 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: 19 Temperature: 1.350000 Total energy: -364.246776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.246776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.419419 (E_RNA) where: Base-Base interactions energy: -257.098 where: short stacking energy: -114.372 Base-Backbone interact. energy: -1.232 local terms energy: -106.090182 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -24.697 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: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -487.487850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.487850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.756264 (E_RNA) where: Base-Base interactions energy: -336.729 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.523 local terms energy: -150.503551 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -43.527 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: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -459.987837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.987837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.093558 (E_RNA) where: Base-Base interactions energy: -305.504 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.676 local terms energy: -153.913791 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -444.689041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.689041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.917903 (E_RNA) where: Base-Base interactions energy: -293.928 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.002 local terms energy: -150.988082 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -43.781 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -449.362443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.362443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.687797 (E_RNA) where: Base-Base interactions energy: -303.526 where: short stacking energy: -137.579 Base-Backbone interact. energy: -0.066 local terms energy: -146.095635 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -44.093 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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -449.109779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.109779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.211427 (E_RNA) where: Base-Base interactions energy: -309.772 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.009 local terms energy: -139.429841 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -43.121 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: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -414.674584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.674584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.821281 (E_RNA) where: Base-Base interactions energy: -277.613 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.484 local terms energy: -136.724869 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -412.100372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.100372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.509728 (E_RNA) where: Base-Base interactions energy: -282.516 where: short stacking energy: -109.531 Base-Backbone interact. energy: 0.364 local terms energy: -130.356906 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -37.796 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: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -392.118582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.118582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.463130 (E_RNA) where: Base-Base interactions energy: -262.484 where: short stacking energy: -114.388 Base-Backbone interact. energy: -0.058 local terms energy: -129.920692 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -35.969 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: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -380.127562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.127562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.774637 (E_RNA) where: Base-Base interactions energy: -265.534 where: short stacking energy: -115.255 Base-Backbone interact. energy: -0.070 local terms energy: -115.170119 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -30.325 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: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -356.465199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.465199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.630784 (E_RNA) where: Base-Base interactions energy: -232.683 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.950 local terms energy: -122.997769 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -22.596 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: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -490.200992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.200992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.290526 (E_RNA) where: Base-Base interactions energy: -336.067 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.479 local terms energy: -153.744428 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -466.375944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.375944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.505568 (E_RNA) where: Base-Base interactions energy: -310.351 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.035 local terms energy: -156.119794 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -458.062908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.062908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.267259 (E_RNA) where: Base-Base interactions energy: -303.546 where: short stacking energy: -138.365 Base-Backbone interact. energy: -0.225 local terms energy: -154.496749 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -462.946622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.946622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.378300 (E_RNA) where: Base-Base interactions energy: -307.864 where: short stacking energy: -141.658 Base-Backbone interact. energy: -0.004 local terms energy: -155.509345 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -430.870174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.870174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.021389 (E_RNA) where: Base-Base interactions energy: -292.403 where: short stacking energy: -123.239 Base-Backbone interact. energy: 2.294 local terms energy: -140.912124 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -421.669034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.669034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.283996 (E_RNA) where: Base-Base interactions energy: -285.725 where: short stacking energy: -126.228 Base-Backbone interact. energy: -0.166 local terms energy: -136.393119 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -410.728365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.728365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.815033 (E_RNA) where: Base-Base interactions energy: -280.001 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.487 local terms energy: -130.327910 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -34.883 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: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -409.684997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.684997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.711472 (E_RNA) where: Base-Base interactions energy: -272.352 where: short stacking energy: -115.594 Base-Backbone interact. energy: -0.049 local terms energy: -137.310622 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -36.943 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: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -374.434964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.434964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.802385 (E_RNA) where: Base-Base interactions energy: -252.718 where: short stacking energy: -101.060 Base-Backbone interact. energy: -0.098 local terms energy: -121.986540 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -352.940961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.940961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.620497 (E_RNA) where: Base-Base interactions energy: -242.220 where: short stacking energy: -105.598 Base-Backbone interact. energy: -0.041 local terms energy: -111.359036 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -28.212 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: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -504.140460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.140460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.447951 (E_RNA) where: Base-Base interactions energy: -342.443 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.461 local terms energy: -161.543379 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -46.446 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -462.250997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.250997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.279455 (E_RNA) where: Base-Base interactions energy: -306.807 where: short stacking energy: -137.848 Base-Backbone interact. energy: -0.223 local terms energy: -155.248936 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -459.269799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.269799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.274856 (E_RNA) where: Base-Base interactions energy: -306.533 where: short stacking energy: -141.594 Base-Backbone interact. energy: -0.544 local terms energy: -152.197418 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -438.397982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.397982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.683894 (E_RNA) where: Base-Base interactions energy: -290.056 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.060 local terms energy: -148.567354 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -441.420842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.420842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.948589 (E_RNA) where: Base-Base interactions energy: -304.375 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.108 local terms energy: -137.466507 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -42.107 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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -444.700361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.700361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.736854 (E_RNA) where: Base-Base interactions energy: -301.597 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.028 local terms energy: -143.111934 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -429.774622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.774622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.091380 (E_RNA) where: Base-Base interactions energy: -297.110 where: short stacking energy: -126.758 Base-Backbone interact. energy: 1.420 local terms energy: -134.401398 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -409.502274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.502274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.842180 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -120.306 Base-Backbone interact. energy: 2.337 local terms energy: -122.946746 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -30.032 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -382.987257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.987257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.210445 (E_RNA) where: Base-Base interactions energy: -265.602 where: short stacking energy: -111.181 Base-Backbone interact. energy: 0.188 local terms energy: -117.796345 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -27.668 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: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -358.658834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.658834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.668506 (E_RNA) where: Base-Base interactions energy: -249.057 where: short stacking energy: -105.815 Base-Backbone interact. energy: 0.740 local terms energy: -111.351818 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -20.791 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: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -502.762469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.762469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.822111 (E_RNA) where: Base-Base interactions energy: -331.301 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.030 local terms energy: -171.491478 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -470.186904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.186904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.280602 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -144.851 Base-Backbone interact. energy: -0.012 local terms energy: -161.527658 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -44.166 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: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -453.343389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.343389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.791939 (E_RNA) where: Base-Base interactions energy: -318.164 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.464 local terms energy: -135.164328 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -445.504775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.504775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.748682 (E_RNA) where: Base-Base interactions energy: -300.496 where: short stacking energy: -128.933 Base-Backbone interact. energy: -0.132 local terms energy: -145.120049 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -429.642568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.642568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.763372 (E_RNA) where: Base-Base interactions energy: -288.268 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.086 local terms energy: -141.409033 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -426.731052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.731052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.899827 (E_RNA) where: Base-Base interactions energy: -282.459 where: short stacking energy: -118.107 Base-Backbone interact. energy: -0.052 local terms energy: -144.388886 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -424.161161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.161161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.380491 (E_RNA) where: Base-Base interactions energy: -286.276 where: short stacking energy: -126.774 Base-Backbone interact. energy: 0.546 local terms energy: -138.650231 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -39.065 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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -394.139550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.139550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.734493 (E_RNA) where: Base-Base interactions energy: -280.252 where: short stacking energy: -119.938 Base-Backbone interact. energy: 0.475 local terms energy: -114.957571 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -407.588213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.588213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.141998 (E_RNA) where: Base-Base interactions energy: -284.825 where: short stacking energy: -130.321 Base-Backbone interact. energy: -0.134 local terms energy: -123.183203 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -39.575 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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -354.943546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.943546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.499182 (E_RNA) where: Base-Base interactions energy: -242.382 where: short stacking energy: -106.361 Base-Backbone interact. energy: -0.112 local terms energy: -113.005097 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -32.573 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: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -502.187703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.187703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.239330 (E_RNA) where: Base-Base interactions energy: -346.596 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.712 local terms energy: -154.930985 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -468.097395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.097395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.309923 (E_RNA) where: Base-Base interactions energy: -316.837 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.098 local terms energy: -151.375405 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -46.282 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: 24 Temperature: 1.000000 Total energy: -460.192998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.192998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.517129 (E_RNA) where: Base-Base interactions energy: -312.737 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.003 local terms energy: -147.777784 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -40.527 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: 24 Temperature: 1.050000 Total energy: -448.641388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.641388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.940818 (E_RNA) where: Base-Base interactions energy: -305.835 where: short stacking energy: -144.084 Base-Backbone interact. energy: -0.584 local terms energy: -142.522008 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -448.108212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.108212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.300006 (E_RNA) where: Base-Base interactions energy: -297.778 where: short stacking energy: -135.586 Base-Backbone interact. energy: -0.041 local terms energy: -150.481887 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -40.702 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: 24 Temperature: 1.150000 Total energy: -415.252859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.252859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.647140 (E_RNA) where: Base-Base interactions energy: -281.204 where: short stacking energy: -120.625 Base-Backbone interact. energy: -0.264 local terms energy: -134.179183 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -38.040 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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -393.660424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.660424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.070230 (E_RNA) where: Base-Base interactions energy: -266.357 where: short stacking energy: -116.317 Base-Backbone interact. energy: -1.063 local terms energy: -126.649850 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -406.675630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.675630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.946303 (E_RNA) where: Base-Base interactions energy: -281.270 where: short stacking energy: -120.648 Base-Backbone interact. energy: -0.929 local terms energy: -124.747533 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -36.259 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: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -411.247518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.247518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.412172 (E_RNA) where: Base-Base interactions energy: -273.812 where: short stacking energy: -129.116 Base-Backbone interact. energy: -1.055 local terms energy: -136.544982 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -336.742364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.742364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.416082 (E_RNA) where: Base-Base interactions energy: -236.896 where: short stacking energy: -95.302 Base-Backbone interact. energy: -0.495 local terms energy: -100.024759 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -19.474 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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -494.737803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.737803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.626902 (E_RNA) where: Base-Base interactions energy: -340.173 where: short stacking energy: -154.353 Base-Backbone interact. energy: 0.835 local terms energy: -156.288760 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -41.436 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: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -477.479715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.479715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.579525 (E_RNA) where: Base-Base interactions energy: -338.406 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.470 local terms energy: -138.703643 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -39.498 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: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -458.988070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.988070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.437514 (E_RNA) where: Base-Base interactions energy: -309.170 where: short stacking energy: -142.414 Base-Backbone interact. energy: -0.556 local terms energy: -149.711535 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -458.044104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.044104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.398033 (E_RNA) where: Base-Base interactions energy: -311.831 where: short stacking energy: -148.558 Base-Backbone interact. energy: -1.343 local terms energy: -145.223735 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -44.630 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: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -435.931522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.931522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.288743 (E_RNA) where: Base-Base interactions energy: -297.640 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.631 local terms energy: -138.017716 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -410.626521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.626521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.710428 (E_RNA) where: Base-Base interactions energy: -284.357 where: short stacking energy: -123.006 Base-Backbone interact. energy: 1.191 local terms energy: -127.544054 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -416.438894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.438894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.731756 (E_RNA) where: Base-Base interactions energy: -279.658 where: short stacking energy: -120.461 Base-Backbone interact. energy: 0.283 local terms energy: -137.356736 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -35.004 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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -403.064826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.064826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.585508 (E_RNA) where: Base-Base interactions energy: -280.168 where: short stacking energy: -119.861 Base-Backbone interact. energy: 1.844 local terms energy: -125.261330 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -37.567 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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -386.082867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.082867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.392828 (E_RNA) where: Base-Base interactions energy: -274.792 where: short stacking energy: -117.844 Base-Backbone interact. energy: 3.794 local terms energy: -115.394827 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -348.495146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.495146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.532736 (E_RNA) where: Base-Base interactions energy: -244.123 where: short stacking energy: -100.046 Base-Backbone interact. energy: -0.192 local terms energy: -104.218501 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -23.122 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: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -489.268076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.268076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.583423 (E_RNA) where: Base-Base interactions energy: -335.804 where: short stacking energy: -128.285 Base-Backbone interact. energy: -0.980 local terms energy: -152.799424 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -36.838 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -491.748199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.748199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.032982 (E_RNA) where: Base-Base interactions energy: -331.471 where: short stacking energy: -141.224 Base-Backbone interact. energy: -0.780 local terms energy: -159.782283 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -45.357 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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -458.638495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.638495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.842553 (E_RNA) where: Base-Base interactions energy: -311.925 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.095 local terms energy: -146.822705 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -454.955520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.955520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.265751 (E_RNA) where: Base-Base interactions energy: -305.693 where: short stacking energy: -138.801 Base-Backbone interact. energy: -0.894 local terms energy: -148.678366 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -43.168 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: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -438.554919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.554919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.745810 (E_RNA) where: Base-Base interactions energy: -308.819 where: short stacking energy: -137.917 Base-Backbone interact. energy: 1.077 local terms energy: -131.004521 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -401.125556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.125556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.305099 (E_RNA) where: Base-Base interactions energy: -269.117 where: short stacking energy: -117.733 Base-Backbone interact. energy: -0.176 local terms energy: -132.011991 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -34.957 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: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -419.753828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.753828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.754902 (E_RNA) where: Base-Base interactions energy: -292.889 where: short stacking energy: -117.737 Base-Backbone interact. energy: 0.420 local terms energy: -127.285558 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -409.492546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.492546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.562449 (E_RNA) where: Base-Base interactions energy: -280.291 where: short stacking energy: -125.967 Base-Backbone interact. energy: -0.213 local terms energy: -129.059139 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -38.201 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: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -381.791418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.791418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.014324 (E_RNA) where: Base-Base interactions energy: -260.318 where: short stacking energy: -112.242 Base-Backbone interact. energy: -0.786 local terms energy: -120.910727 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -28.013 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: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -361.046071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.046071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.451913 (E_RNA) where: Base-Base interactions energy: -243.313 where: short stacking energy: -103.893 Base-Backbone interact. energy: -0.487 local terms energy: -117.652218 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -27.436 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: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -500.382359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.382359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.485463 (E_RNA) where: Base-Base interactions energy: -333.600 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.326 local terms energy: -166.560136 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -42.829 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -462.451428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.451428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.864042 (E_RNA) where: Base-Base interactions energy: -308.640 where: short stacking energy: -149.814 Base-Backbone interact. energy: -0.011 local terms energy: -154.213413 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -460.386579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.386579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.562725 (E_RNA) where: Base-Base interactions energy: -320.213 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.691 local terms energy: -139.658935 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -38.394 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: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -462.108774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.108774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.135372 (E_RNA) where: Base-Base interactions energy: -312.153 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.681 local terms energy: -149.301005 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -443.035072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.035072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.240075 (E_RNA) where: Base-Base interactions energy: -294.171 where: short stacking energy: -136.614 Base-Backbone interact. energy: 0.865 local terms energy: -150.934630 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -41.509 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -425.842104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.842104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.007512 (E_RNA) where: Base-Base interactions energy: -292.801 where: short stacking energy: -130.231 Base-Backbone interact. energy: -0.086 local terms energy: -133.120040 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -385.670239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.670239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.927965 (E_RNA) where: Base-Base interactions energy: -254.426 where: short stacking energy: -110.198 Base-Backbone interact. energy: -0.135 local terms energy: -131.367248 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -372.546703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.546703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.729470 (E_RNA) where: Base-Base interactions energy: -245.288 where: short stacking energy: -109.982 Base-Backbone interact. energy: 0.186 local terms energy: -127.627430 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -402.540758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.540758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.970279 (E_RNA) where: Base-Base interactions energy: -269.547 where: short stacking energy: -115.271 Base-Backbone interact. energy: 0.808 local terms energy: -134.231564 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -34.379 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: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -354.722004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.722004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.412587 (E_RNA) where: Base-Base interactions energy: -246.960 where: short stacking energy: -114.238 Base-Backbone interact. energy: -1.510 local terms energy: -106.942891 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -30.801 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: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -499.478143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.478143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.500727 (E_RNA) where: Base-Base interactions energy: -347.845 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.204 local terms energy: -151.451334 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -42.657 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: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -456.235428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.235428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.308668 (E_RNA) where: Base-Base interactions energy: -314.488 where: short stacking energy: -142.283 Base-Backbone interact. energy: 0.694 local terms energy: -142.514784 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -453.724964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.724964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.771533 (E_RNA) where: Base-Base interactions energy: -306.481 where: short stacking energy: -133.295 Base-Backbone interact. energy: -2.012 local terms energy: -145.279325 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -467.930950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.930950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.279668 (E_RNA) where: Base-Base interactions energy: -315.431 where: short stacking energy: -141.586 Base-Backbone interact. energy: -0.644 local terms energy: -152.204366 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -429.307904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.307904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.519263 (E_RNA) where: Base-Base interactions energy: -291.067 where: short stacking energy: -118.856 Base-Backbone interact. energy: -0.771 local terms energy: -137.681728 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -35.099 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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -410.403628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.403628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.446687 (E_RNA) where: Base-Base interactions energy: -283.627 where: short stacking energy: -122.047 Base-Backbone interact. energy: -0.232 local terms energy: -126.586942 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -34.228 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: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -390.565498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.565498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.740507 (E_RNA) where: Base-Base interactions energy: -262.006 where: short stacking energy: -113.798 Base-Backbone interact. energy: -0.023 local terms energy: -128.711982 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -29.348 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: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -375.043003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.043003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.257572 (E_RNA) where: Base-Base interactions energy: -259.582 where: short stacking energy: -107.393 Base-Backbone interact. energy: -0.348 local terms energy: -115.327533 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -391.509706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.509706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.314803 (E_RNA) where: Base-Base interactions energy: -265.828 where: short stacking energy: -119.034 Base-Backbone interact. energy: -0.618 local terms energy: -125.868005 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -40.353 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: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -347.962638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.962638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.160838 (E_RNA) where: Base-Base interactions energy: -240.442 where: short stacking energy: -100.174 Base-Backbone interact. energy: 1.294 local terms energy: -109.012975 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -23.341 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: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -491.303445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.487483 (E_RNA) where: Base-Base interactions energy: -340.887 where: short stacking energy: -142.015 Base-Backbone interact. energy: -0.546 local terms energy: -150.054951 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -457.777782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.777782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.934285 (E_RNA) where: Base-Base interactions energy: -313.114 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.287 local terms energy: -144.533352 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -449.201667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.201667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.831081 (E_RNA) where: Base-Base interactions energy: -304.871 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.066 local terms energy: -144.894204 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -37.929 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: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -448.417255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.417255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.958893 (E_RNA) where: Base-Base interactions energy: -307.807 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.171 local terms energy: -140.981160 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -445.435943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.435943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.537655 (E_RNA) where: Base-Base interactions energy: -301.919 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.088 local terms energy: -143.530092 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -41.212 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: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -397.153293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.153293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.345635 (E_RNA) where: Base-Base interactions energy: -263.739 where: short stacking energy: -109.747 Base-Backbone interact. energy: 0.891 local terms energy: -134.497743 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -32.126 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: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -426.952797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.952797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.100147 (E_RNA) where: Base-Base interactions energy: -296.158 where: short stacking energy: -133.679 Base-Backbone interact. energy: -0.005 local terms energy: -130.936968 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -39.708 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -395.334275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.334275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.706920 (E_RNA) where: Base-Base interactions energy: -265.797 where: short stacking energy: -108.195 Base-Backbone interact. energy: -0.042 local terms energy: -129.867999 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -32.587 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: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -387.608501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.608501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.031146 (E_RNA) where: Base-Base interactions energy: -267.891 where: short stacking energy: -114.501 Base-Backbone interact. energy: 0.022 local terms energy: -120.162284 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -374.927286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.927286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.128037 (E_RNA) where: Base-Base interactions energy: -249.840 where: short stacking energy: -107.562 Base-Backbone interact. energy: -0.143 local terms energy: -125.145385 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -28.180 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: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -487.877049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.877049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.066285 (E_RNA) where: Base-Base interactions energy: -333.927 where: short stacking energy: -150.657 Base-Backbone interact. energy: -1.381 local terms energy: -152.758489 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -466.532440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.532440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.552609 (E_RNA) where: Base-Base interactions energy: -320.582 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.239 local terms energy: -145.731264 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -43.458 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -458.819457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.819457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.966272 (E_RNA) where: Base-Base interactions energy: -312.456 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.241 local terms energy: -146.269240 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -40.615 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: 30 Temperature: 1.050000 Total energy: -465.739743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.739743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.059130 (E_RNA) where: Base-Base interactions energy: -317.036 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.064 local terms energy: -148.959102 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -451.774690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.774690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.935867 (E_RNA) where: Base-Base interactions energy: -309.716 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.038 local terms energy: -142.181832 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -41.843 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -400.486325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.486325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.654565 (E_RNA) where: Base-Base interactions energy: -276.920 where: short stacking energy: -117.188 Base-Backbone interact. energy: 0.071 local terms energy: -124.804969 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -429.938930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.938930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.765249 (E_RNA) where: Base-Base interactions energy: -286.744 where: short stacking energy: -129.690 Base-Backbone interact. energy: -0.218 local terms energy: -143.803414 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -40.971 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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -374.838030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.838030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.044267 (E_RNA) where: Base-Base interactions energy: -261.588 where: short stacking energy: -111.523 Base-Backbone interact. energy: -0.547 local terms energy: -112.909185 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -398.691755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.691755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.794017 (E_RNA) where: Base-Base interactions energy: -281.473 where: short stacking energy: -118.872 Base-Backbone interact. energy: 0.527 local terms energy: -117.847269 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -24.708 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: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -395.697013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.006059 (E_RNA) where: Base-Base interactions energy: -270.556 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.335 local terms energy: -125.114971 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -36.054 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: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -486.336887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.336887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.372499 (E_RNA) where: Base-Base interactions energy: -325.622 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.811 local terms energy: -159.939905 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -462.232235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.232235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.274481 (E_RNA) where: Base-Base interactions energy: -317.362 where: short stacking energy: -144.926 Base-Backbone interact. energy: -0.003 local terms energy: -144.909456 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -38.545 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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -477.003820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.003820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.144467 (E_RNA) where: Base-Base interactions energy: -321.128 where: short stacking energy: -153.044 Base-Backbone interact. energy: -1.360 local terms energy: -154.656423 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -48.177 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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -459.900169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.900169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.023720 (E_RNA) where: Base-Base interactions energy: -323.881 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.109 local terms energy: -136.033936 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -432.513697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.513697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.697063 (E_RNA) where: Base-Base interactions energy: -293.566 where: short stacking energy: -134.163 Base-Backbone interact. energy: -0.122 local terms energy: -139.008778 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -36.900 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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -428.524515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.524515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.769636 (E_RNA) where: Base-Base interactions energy: -283.705 where: short stacking energy: -121.579 Base-Backbone interact. energy: -0.176 local terms energy: -144.888514 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -38.021 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: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -413.139853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.139853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.413994 (E_RNA) where: Base-Base interactions energy: -285.545 where: short stacking energy: -125.428 Base-Backbone interact. energy: -0.255 local terms energy: -127.613456 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -37.249 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: 31 Temperature: 1.250000 Total energy: -410.368309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.368309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.427806 (E_RNA) where: Base-Base interactions energy: -279.077 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.648 local terms energy: -130.702380 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -32.163 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: 31 Temperature: 1.300000 Total energy: -361.906643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.906643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.265744 (E_RNA) where: Base-Base interactions energy: -250.915 where: short stacking energy: -112.597 Base-Backbone interact. energy: 2.173 local terms energy: -113.523753 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -375.669176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.669176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.065688 (E_RNA) where: Base-Base interactions energy: -254.028 where: short stacking energy: -108.664 Base-Backbone interact. energy: -0.207 local terms energy: -121.830195 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -464.568088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.568088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.737070 (E_RNA) where: Base-Base interactions energy: -317.833 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.291 local terms energy: -146.612129 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -41.035 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -477.086655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.086655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.325962 (E_RNA) where: Base-Base interactions energy: -316.061 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.813 local terms energy: -160.452415 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -46.052 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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -456.604808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.604808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.675817 (E_RNA) where: Base-Base interactions energy: -304.182 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.150 local terms energy: -152.344264 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -459.104559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.104559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.377735 (E_RNA) where: Base-Base interactions energy: -301.416 where: short stacking energy: -137.844 Base-Backbone interact. energy: -0.094 local terms energy: -157.867971 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -433.836087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.836087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.113216 (E_RNA) where: Base-Base interactions energy: -296.986 where: short stacking energy: -136.946 Base-Backbone interact. energy: -0.005 local terms energy: -137.121817 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -431.621645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.621645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.740566 (E_RNA) where: Base-Base interactions energy: -287.912 where: short stacking energy: -131.688 Base-Backbone interact. energy: -0.006 local terms energy: -143.822076 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -39.036 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: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -414.047892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.047892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.141424 (E_RNA) where: Base-Base interactions energy: -288.415 where: short stacking energy: -127.860 Base-Backbone interact. energy: -0.927 local terms energy: -124.799174 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -38.191 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -420.307285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.307285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.890762 (E_RNA) where: Base-Base interactions energy: -288.336 where: short stacking energy: -128.600 Base-Backbone interact. energy: -0.741 local terms energy: -131.814645 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -39.022 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: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -378.315120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.315120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.487624 (E_RNA) where: Base-Base interactions energy: -256.881 where: short stacking energy: -107.386 Base-Backbone interact. energy: -0.076 local terms energy: -121.529896 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -25.729 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: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -389.803981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.803981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.917510 (E_RNA) where: Base-Base interactions energy: -279.452 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.081 local terms energy: -110.384512 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -29.718 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: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -475.095270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.095270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.168632 (E_RNA) where: Base-Base interactions energy: -318.731 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.081 local terms energy: -156.356899 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -43.231 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: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -467.763357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.763357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.342961 (E_RNA) where: Base-Base interactions energy: -316.821 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.665 local terms energy: -150.856786 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -46.565 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: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -468.667600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.667600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.986716 (E_RNA) where: Base-Base interactions energy: -325.273 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.361 local terms energy: -143.353088 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -42.176 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -442.810562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.810562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.054345 (E_RNA) where: Base-Base interactions energy: -301.930 where: short stacking energy: -136.298 Base-Backbone interact. energy: -0.101 local terms energy: -141.023246 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -434.152486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.152486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.228897 (E_RNA) where: Base-Base interactions energy: -295.473 where: short stacking energy: -128.502 Base-Backbone interact. energy: -1.172 local terms energy: -137.583026 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -35.958 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: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -436.633978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.633978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.815773 (E_RNA) where: Base-Base interactions energy: -308.167 where: short stacking energy: -139.579 Base-Backbone interact. energy: -0.502 local terms energy: -128.146203 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -432.894083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.894083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.980719 (E_RNA) where: Base-Base interactions energy: -290.641 where: short stacking energy: -128.808 Base-Backbone interact. energy: -0.107 local terms energy: -142.232250 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -36.273 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: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -370.984303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.984303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.169468 (E_RNA) where: Base-Base interactions energy: -247.122 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.327 local terms energy: -123.720596 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -26.959 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: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -394.533196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.533196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.877431 (E_RNA) where: Base-Base interactions energy: -247.999 where: short stacking energy: -106.301 Base-Backbone interact. energy: -0.117 local terms energy: -146.762068 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -31.736 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: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -388.789417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.789417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.310872 (E_RNA) where: Base-Base interactions energy: -270.010 where: short stacking energy: -113.181 Base-Backbone interact. energy: 0.042 local terms energy: -119.342923 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -33.063 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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -487.491696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.491696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.544842 (E_RNA) where: Base-Base interactions energy: -321.657 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.877 local terms energy: -165.011144 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.665 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: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -465.180297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.180297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.205267 (E_RNA) where: Base-Base interactions energy: -311.502 where: short stacking energy: -144.718 Base-Backbone interact. energy: -0.867 local terms energy: -152.835866 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -41.387 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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -464.736678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.736678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.025640 (E_RNA) where: Base-Base interactions energy: -311.094 where: short stacking energy: -141.381 Base-Backbone interact. energy: -0.637 local terms energy: -153.293858 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -442.141725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.141725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.292420 (E_RNA) where: Base-Base interactions energy: -295.292 where: short stacking energy: -132.169 Base-Backbone interact. energy: -0.005 local terms energy: -146.995119 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -43.435 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -441.329677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.329677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.736651 (E_RNA) where: Base-Base interactions energy: -296.388 where: short stacking energy: -130.296 Base-Backbone interact. energy: -1.258 local terms energy: -144.090291 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -40.734 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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -415.805914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.805914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.127491 (E_RNA) where: Base-Base interactions energy: -280.434 where: short stacking energy: -117.480 Base-Backbone interact. energy: -0.063 local terms energy: -135.630723 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -419.782412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.782412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.843242 (E_RNA) where: Base-Base interactions energy: -295.434 where: short stacking energy: -137.670 Base-Backbone interact. energy: -0.636 local terms energy: -123.773560 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -38.638 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -370.476812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.476812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.850113 (E_RNA) where: Base-Base interactions energy: -254.496 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.888 local terms energy: -115.466302 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -23.202 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: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -407.472855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.472855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.725460 (E_RNA) where: Base-Base interactions energy: -276.682 where: short stacking energy: -123.740 Base-Backbone interact. energy: 1.573 local terms energy: -132.616224 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -36.724 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: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -379.016208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.016208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.329121 (E_RNA) where: Base-Base interactions energy: -260.815 where: short stacking energy: -109.046 Base-Backbone interact. energy: 0.067 local terms energy: -118.581692 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -25.937 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: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -481.635600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.635600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.799587 (E_RNA) where: Base-Base interactions energy: -320.866 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.104 local terms energy: -160.829347 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -48.830 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: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -459.680060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.680060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.764739 (E_RNA) where: Base-Base interactions energy: -314.514 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.387 local terms energy: -144.863518 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -41.393 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -456.089631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.089631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.215411 (E_RNA) where: Base-Base interactions energy: -301.594 where: short stacking energy: -140.845 Base-Backbone interact. energy: -0.663 local terms energy: -153.959154 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -435.906328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.906328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.266932 (E_RNA) where: Base-Base interactions energy: -288.873 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.006 local terms energy: -147.387781 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -437.806944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.806944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.931728 (E_RNA) where: Base-Base interactions energy: -300.189 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.202 local terms energy: -137.540511 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -40.851 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -427.664457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.664457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.841317 (E_RNA) where: Base-Base interactions energy: -294.062 where: short stacking energy: -126.466 Base-Backbone interact. energy: 0.936 local terms energy: -134.715153 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -38.400 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -413.508289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.508289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.724299 (E_RNA) where: Base-Base interactions energy: -285.271 where: short stacking energy: -127.190 Base-Backbone interact. energy: -0.122 local terms energy: -128.331538 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -406.945350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.945350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.030109 (E_RNA) where: Base-Base interactions energy: -283.925 where: short stacking energy: -122.221 Base-Backbone interact. energy: -0.311 local terms energy: -122.793557 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -35.878 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -371.881402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.881402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.471792 (E_RNA) where: Base-Base interactions energy: -251.707 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.308 local terms energy: -120.457323 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -389.338016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.338016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.981441 (E_RNA) where: Base-Base interactions energy: -269.355 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.158 local terms energy: -120.468410 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -479.888926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.888926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.988596 (E_RNA) where: Base-Base interactions energy: -325.035 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.161 local terms energy: -154.792831 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -477.668511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.668511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.942548 (E_RNA) where: Base-Base interactions energy: -319.746 where: short stacking energy: -154.837 Base-Backbone interact. energy: -0.156 local terms energy: -158.040005 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -47.341 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: 36 Temperature: 1.000000 Total energy: -459.755288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.755288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.888342 (E_RNA) where: Base-Base interactions energy: -318.228 where: short stacking energy: -144.200 Base-Backbone interact. energy: 0.190 local terms energy: -141.850488 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -42.558 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -449.426122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.426122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.883151 (E_RNA) where: Base-Base interactions energy: -306.819 where: short stacking energy: -136.025 Base-Backbone interact. energy: -0.042 local terms energy: -143.022935 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -437.293908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.293908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.601671 (E_RNA) where: Base-Base interactions energy: -288.835 where: short stacking energy: -137.474 Base-Backbone interact. energy: -0.153 local terms energy: -148.613932 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -39.795 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: 36 Temperature: 1.150000 Total energy: -438.016132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.016132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.441099 (E_RNA) where: Base-Base interactions energy: -291.872 where: short stacking energy: -126.898 Base-Backbone interact. energy: -0.355 local terms energy: -146.213745 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -40.608 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: 36 Temperature: 1.200000 Total energy: -415.769830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.769830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.502644 (E_RNA) where: Base-Base interactions energy: -287.360 where: short stacking energy: -130.395 Base-Backbone interact. energy: 0.566 local terms energy: -129.709099 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -34.471 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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -391.633079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.633079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.033967 (E_RNA) where: Base-Base interactions energy: -266.239 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.634 local terms energy: -125.160619 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -366.940550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.940550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.357572 (E_RNA) where: Base-Base interactions energy: -252.325 where: short stacking energy: -104.516 Base-Backbone interact. energy: -0.178 local terms energy: -114.854169 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -29.241 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: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -385.283493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.283493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.449262 (E_RNA) where: Base-Base interactions energy: -259.005 where: short stacking energy: -113.872 Base-Backbone interact. energy: 2.722 local terms energy: -129.166442 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -34.672 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: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -473.354911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.354911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.707198 (E_RNA) where: Base-Base interactions energy: -303.697 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.379 local terms energy: -169.631223 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -47.633 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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -476.044115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.044115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.292081 (E_RNA) where: Base-Base interactions energy: -319.166 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.173 local terms energy: -156.952943 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -46.552 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: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -472.346771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.346771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.552028 (E_RNA) where: Base-Base interactions energy: -318.444 where: short stacking energy: -155.233 Base-Backbone interact. energy: -1.130 local terms energy: -152.978845 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -450.208811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.208811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.326285 (E_RNA) where: Base-Base interactions energy: -296.850 where: short stacking energy: -131.088 Base-Backbone interact. energy: -1.165 local terms energy: -152.311416 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -429.495909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.495909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.579029 (E_RNA) where: Base-Base interactions energy: -288.338 where: short stacking energy: -134.659 Base-Backbone interact. energy: -0.160 local terms energy: -141.081059 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -39.000 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: 37 Temperature: 1.150000 Total energy: -427.668403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.668403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.002602 (E_RNA) where: Base-Base interactions energy: -290.301 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.844 local terms energy: -136.857528 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -401.564081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.564081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.887884 (E_RNA) where: Base-Base interactions energy: -279.797 where: short stacking energy: -120.731 Base-Backbone interact. energy: 1.012 local terms energy: -123.102107 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -36.883 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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -406.931414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.931414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.126546 (E_RNA) where: Base-Base interactions energy: -282.922 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.174 local terms energy: -124.030040 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -372.985629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.985629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.103656 (E_RNA) where: Base-Base interactions energy: -255.898 where: short stacking energy: -109.364 Base-Backbone interact. energy: -0.703 local terms energy: -116.503244 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -27.356 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -383.664838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.664838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.551024 (E_RNA) where: Base-Base interactions energy: -265.632 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.467 local terms energy: -118.451918 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.886 (S_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: 38 Temperature: 0.900000 Total energy: -473.660972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.660972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.808443 (E_RNA) where: Base-Base interactions energy: -319.453 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.267 local terms energy: -154.088827 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -42.292 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -458.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.177717 (E_RNA) where: Base-Base interactions energy: -315.733 where: short stacking energy: -133.899 Base-Backbone interact. energy: -0.195 local terms energy: -142.249836 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -460.378343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.378343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.575149 (E_RNA) where: Base-Base interactions energy: -312.599 where: short stacking energy: -142.250 Base-Backbone interact. energy: -0.166 local terms energy: -147.810188 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -40.209 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: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -462.872773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.872773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.945791 (E_RNA) where: Base-Base interactions energy: -304.418 where: short stacking energy: -134.129 Base-Backbone interact. energy: -0.942 local terms energy: -157.586004 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -46.612 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -419.831343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.831343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.012304 (E_RNA) where: Base-Base interactions energy: -295.078 where: short stacking energy: -126.068 Base-Backbone interact. energy: -0.267 local terms energy: -124.667693 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -417.482864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.482864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.834383 (E_RNA) where: Base-Base interactions energy: -275.969 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.782 local terms energy: -141.083547 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -413.471108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.471108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.700918 (E_RNA) where: Base-Base interactions energy: -277.661 where: short stacking energy: -122.990 Base-Backbone interact. energy: -0.482 local terms energy: -135.557906 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -35.554 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: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -423.444666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.444666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.560919 (E_RNA) where: Base-Base interactions energy: -284.850 where: short stacking energy: -124.484 Base-Backbone interact. energy: -0.451 local terms energy: -138.260641 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -38.390 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: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -365.813958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.813958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.290020 (E_RNA) where: Base-Base interactions energy: -247.108 where: short stacking energy: -98.307 Base-Backbone interact. energy: 0.400 local terms energy: -119.581944 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -21.895 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: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -364.809946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.809946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.986723 (E_RNA) where: Base-Base interactions energy: -258.977 where: short stacking energy: -109.530 Base-Backbone interact. energy: 2.767 local terms energy: -108.776788 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -29.569 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: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -487.407808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.407808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.734832 (E_RNA) where: Base-Base interactions energy: -325.514 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.093 local terms energy: -162.127597 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -44.209 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -456.324697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.324697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.352936 (E_RNA) where: Base-Base interactions energy: -304.153 where: short stacking energy: -137.472 Base-Backbone interact. energy: -0.149 local terms energy: -152.051368 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -464.723330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.723330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.836557 (E_RNA) where: Base-Base interactions energy: -314.648 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.069 local terms energy: -150.118917 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -41.578 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -456.146286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.146286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.390174 (E_RNA) where: Base-Base interactions energy: -302.781 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.303 local terms energy: -153.305915 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -428.412573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.412573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.538202 (E_RNA) where: Base-Base interactions energy: -284.433 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.733 local terms energy: -143.371461 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -41.268 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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -420.289122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.289122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.638538 (E_RNA) where: Base-Base interactions energy: -295.294 where: short stacking energy: -128.199 Base-Backbone interact. energy: -0.344 local terms energy: -125.000711 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -415.704055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.704055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.059011 (E_RNA) where: Base-Base interactions energy: -276.896 where: short stacking energy: -130.830 Base-Backbone interact. energy: -0.020 local terms energy: -139.143350 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -39.292 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: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -399.019161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.019161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.053952 (E_RNA) where: Base-Base interactions energy: -274.958 where: short stacking energy: -117.779 Base-Backbone interact. energy: -0.146 local terms energy: -123.949583 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -33.751 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: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -388.097959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.097959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.486579 (E_RNA) where: Base-Base interactions energy: -270.701 where: short stacking energy: -119.332 Base-Backbone interact. energy: -0.024 local terms energy: -117.762261 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -28.016 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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -339.104197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.104197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.089903 (E_RNA) where: Base-Base interactions energy: -236.143 where: short stacking energy: -99.844 Base-Backbone interact. energy: 0.792 local terms energy: -104.738588 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -21.402 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: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -474.023189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.023189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.422061 (E_RNA) where: Base-Base interactions energy: -322.228 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.508 local terms energy: -151.686370 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -44.509 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -476.499135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.499135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.816548 (E_RNA) where: Base-Base interactions energy: -332.744 where: short stacking energy: -152.690 Base-Backbone interact. energy: 0.162 local terms energy: -144.234742 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -42.898 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: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -466.325580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.325580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.410620 (E_RNA) where: Base-Base interactions energy: -326.189 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.006 local terms energy: -140.214805 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -44.353 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -459.740760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.740760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.798462 (E_RNA) where: Base-Base interactions energy: -307.780 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.003 local terms energy: -152.015406 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -44.919 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: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -436.490908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.490908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.742853 (E_RNA) where: Base-Base interactions energy: -289.996 where: short stacking energy: -131.004 Base-Backbone interact. energy: -0.130 local terms energy: -146.617263 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -36.865 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -418.320719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.320719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.658563 (E_RNA) where: Base-Base interactions energy: -294.055 where: short stacking energy: -132.843 Base-Backbone interact. energy: -0.085 local terms energy: -124.518661 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -37.909 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: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -410.846842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.846842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.353967 (E_RNA) where: Base-Base interactions energy: -279.861 where: short stacking energy: -126.774 Base-Backbone interact. energy: -0.263 local terms energy: -131.230144 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -415.023620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.023620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.121756 (E_RNA) where: Base-Base interactions energy: -286.509 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.686 local terms energy: -127.926468 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -39.127 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: 40 Temperature: 1.300000 Total energy: -355.269183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.269183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.729131 (E_RNA) where: Base-Base interactions energy: -251.299 where: short stacking energy: -105.266 Base-Backbone interact. energy: 2.509 local terms energy: -106.939304 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -26.998 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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -358.209981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.209981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.658624 (E_RNA) where: Base-Base interactions energy: -246.880 where: short stacking energy: -102.383 Base-Backbone interact. energy: -0.507 local terms energy: -111.272235 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -22.459 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: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -465.577676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.577676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.704834 (E_RNA) where: Base-Base interactions energy: -311.425 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.019 local terms energy: -154.260273 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -462.103427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.103427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.203327 (E_RNA) where: Base-Base interactions energy: -307.025 where: short stacking energy: -142.734 Base-Backbone interact. energy: -1.774 local terms energy: -153.405047 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -481.524402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.524402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.773771 (E_RNA) where: Base-Base interactions energy: -336.730 where: short stacking energy: -143.257 Base-Backbone interact. energy: -0.202 local terms energy: -144.841739 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -41.258 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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -448.704921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.704921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.947219 (E_RNA) where: Base-Base interactions energy: -306.478 where: short stacking energy: -130.269 Base-Backbone interact. energy: 0.502 local terms energy: -142.971642 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -35.320 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: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -442.427953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.427953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.485335 (E_RNA) where: Base-Base interactions energy: -297.378 where: short stacking energy: -132.622 Base-Backbone interact. energy: -0.816 local terms energy: -144.291297 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -428.616789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.616789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.732934 (E_RNA) where: Base-Base interactions energy: -304.173 where: short stacking energy: -134.304 Base-Backbone interact. energy: -0.368 local terms energy: -124.192128 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -37.908 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -410.486790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.486790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.871698 (E_RNA) where: Base-Base interactions energy: -277.864 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.079 local terms energy: -132.928105 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -37.011 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: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -407.108592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.108592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.607403 (E_RNA) where: Base-Base interactions energy: -277.498 where: short stacking energy: -117.605 Base-Backbone interact. energy: -0.099 local terms energy: -130.010280 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -345.825643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.825643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.097272 (E_RNA) where: Base-Base interactions energy: -244.163 where: short stacking energy: -97.511 Base-Backbone interact. energy: -0.310 local terms energy: -102.624235 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -17.974 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: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -363.313726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.313726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.393696 (E_RNA) where: Base-Base interactions energy: -241.201 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.133 local terms energy: -123.060052 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -480.809712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.809712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.857184 (E_RNA) where: Base-Base interactions energy: -321.385 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.022 local terms energy: -159.450634 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -471.021836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.021836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.154721 (E_RNA) where: Base-Base interactions energy: -315.816 where: short stacking energy: -149.114 Base-Backbone interact. energy: 0.152 local terms energy: -155.491635 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -46.823 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: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -463.358738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.358738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.523387 (E_RNA) where: Base-Base interactions energy: -309.719 where: short stacking energy: -142.602 Base-Backbone interact. energy: -0.337 local terms energy: -153.467523 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -40.356 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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -424.691389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.691389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.932576 (E_RNA) where: Base-Base interactions energy: -290.927 where: short stacking energy: -132.816 Base-Backbone interact. energy: -0.051 local terms energy: -133.954183 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -32.645 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: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -461.517634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.517634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.749265 (E_RNA) where: Base-Base interactions energy: -313.104 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.029 local terms energy: -148.616410 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -44.862 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: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -433.852444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.852444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.916764 (E_RNA) where: Base-Base interactions energy: -295.643 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.081 local terms energy: -138.192574 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -38.735 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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -400.706981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.706981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.015562 (E_RNA) where: Base-Base interactions energy: -274.028 where: short stacking energy: -122.931 Base-Backbone interact. energy: -0.408 local terms energy: -126.579543 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -35.670 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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -427.084463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.084463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.192554 (E_RNA) where: Base-Base interactions energy: -293.847 where: short stacking energy: -133.045 Base-Backbone interact. energy: -0.160 local terms energy: -133.185993 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -39.869 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: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -371.593915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.593915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.938628 (E_RNA) where: Base-Base interactions energy: -255.588 where: short stacking energy: -106.122 Base-Backbone interact. energy: -0.170 local terms energy: -116.179954 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -344.311671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.311671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.949641 (E_RNA) where: Base-Base interactions energy: -241.300 where: short stacking energy: -99.675 Base-Backbone interact. energy: -0.455 local terms energy: -103.194072 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -18.357 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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -474.661364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.661364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.708587 (E_RNA) where: Base-Base interactions energy: -320.509 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.031 local terms energy: -154.168359 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -475.136141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.136141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.218143 (E_RNA) where: Base-Base interactions energy: -317.116 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.673 local terms energy: -157.428692 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -452.428627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.428627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.612506 (E_RNA) where: Base-Base interactions energy: -299.178 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.033 local terms energy: -153.401631 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -453.617551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.617551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.908653 (E_RNA) where: Base-Base interactions energy: -311.090 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.231 local terms energy: -142.587584 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -38.111 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: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -428.207407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.207407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.319800 (E_RNA) where: Base-Base interactions energy: -295.969 where: short stacking energy: -124.916 Base-Backbone interact. energy: -0.436 local terms energy: -131.914856 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -37.500 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -426.890501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.890501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.351001 (E_RNA) where: Base-Base interactions energy: -283.828 where: short stacking energy: -124.119 Base-Backbone interact. energy: -0.227 local terms energy: -143.295651 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -438.868942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.868942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.224638 (E_RNA) where: Base-Base interactions energy: -303.768 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.125 local terms energy: -135.332134 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -37.907 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: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -415.947125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.947125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.591499 (E_RNA) where: Base-Base interactions energy: -277.554 where: short stacking energy: -119.430 Base-Backbone interact. energy: -0.179 local terms energy: -138.858767 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -38.213 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: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -381.475360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.475360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.501441 (E_RNA) where: Base-Base interactions energy: -253.571 where: short stacking energy: -107.576 Base-Backbone interact. energy: -0.688 local terms energy: -127.243097 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -32.510 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: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -369.782981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.782981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.370105 (E_RNA) where: Base-Base interactions energy: -259.362 where: short stacking energy: -106.010 Base-Backbone interact. energy: -0.485 local terms energy: -110.522396 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -23.491 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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -483.906493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.906493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.020250 (E_RNA) where: Base-Base interactions energy: -323.771 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.142 local terms energy: -160.107596 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -470.247987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.247987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.559016 (E_RNA) where: Base-Base interactions energy: -318.158 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.512 local terms energy: -151.888948 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -458.153608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.153608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.171178 (E_RNA) where: Base-Base interactions energy: -302.636 where: short stacking energy: -128.996 Base-Backbone interact. energy: -0.025 local terms energy: -155.509981 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -41.508 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -462.589459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.589459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.843248 (E_RNA) where: Base-Base interactions energy: -309.444 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.036 local terms energy: -153.362267 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -445.935011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.935011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.094227 (E_RNA) where: Base-Base interactions energy: -308.677 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.057 local terms energy: -137.360337 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -44.802 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: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -426.218949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.218949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.374571 (E_RNA) where: Base-Base interactions energy: -293.471 where: short stacking energy: -130.079 Base-Backbone interact. energy: -0.522 local terms energy: -132.381759 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -410.034255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.034255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.063551 (E_RNA) where: Base-Base interactions energy: -290.120 where: short stacking energy: -122.829 Base-Backbone interact. energy: -0.218 local terms energy: -119.725890 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -414.887998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.887998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.075367 (E_RNA) where: Base-Base interactions energy: -284.826 where: short stacking energy: -126.678 Base-Backbone interact. energy: -0.247 local terms energy: -130.002172 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -40.796 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: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -382.794568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.794568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.004785 (E_RNA) where: Base-Base interactions energy: -260.235 where: short stacking energy: -120.813 Base-Backbone interact. energy: 0.438 local terms energy: -124.207724 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -28.118 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: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -362.537631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.537631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.694980 (E_RNA) where: Base-Base interactions energy: -243.998 where: short stacking energy: -102.804 Base-Backbone interact. energy: -0.447 local terms energy: -118.250439 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -25.870 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: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -484.147408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.147408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.246362 (E_RNA) where: Base-Base interactions energy: -327.403 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.219 local terms energy: -156.624498 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -472.021037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.021037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.142778 (E_RNA) where: Base-Base interactions energy: -321.373 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.020 local terms energy: -150.749742 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -46.233 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: 45 Temperature: 1.000000 Total energy: -449.895624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.895624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.078263 (E_RNA) where: Base-Base interactions energy: -305.370 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.372 local terms energy: -144.336086 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -36.015 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: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -454.923022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.923022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.153460 (E_RNA) where: Base-Base interactions energy: -309.858 where: short stacking energy: -132.232 Base-Backbone interact. energy: -0.096 local terms energy: -145.199370 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -45.002 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: 45 Temperature: 1.100000 Total energy: -456.164757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.164757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.201219 (E_RNA) where: Base-Base interactions energy: -319.358 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.009 local terms energy: -136.834396 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -420.784678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.784678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.079554 (E_RNA) where: Base-Base interactions energy: -285.233 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.378 local terms energy: -135.468867 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -38.407 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: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -409.016300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.016300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.494782 (E_RNA) where: Base-Base interactions energy: -279.590 where: short stacking energy: -127.483 Base-Backbone interact. energy: -0.045 local terms energy: -129.859716 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -427.968755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.968755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.249317 (E_RNA) where: Base-Base interactions energy: -298.457 where: short stacking energy: -128.272 Base-Backbone interact. energy: -0.070 local terms energy: -129.723015 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -37.342 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -360.572364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.572364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.677171 (E_RNA) where: Base-Base interactions energy: -241.685 where: short stacking energy: -98.404 Base-Backbone interact. energy: -0.208 local terms energy: -118.784827 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -26.816 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: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -357.743166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.743166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.843252 (E_RNA) where: Base-Base interactions energy: -235.017 where: short stacking energy: -100.351 Base-Backbone interact. energy: -0.621 local terms energy: -122.205341 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -21.600 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: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -481.273066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.273066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.325504 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.062 local terms energy: -158.172510 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -483.806407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.806407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.876933 (E_RNA) where: Base-Base interactions energy: -331.873 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.516 local terms energy: -151.487508 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -452.304406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.304406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.437741 (E_RNA) where: Base-Base interactions energy: -301.293 where: short stacking energy: -139.913 Base-Backbone interact. energy: -0.274 local terms energy: -150.871234 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -37.091 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: 46 Temperature: 1.050000 Total energy: -451.474414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.474414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.510576 (E_RNA) where: Base-Base interactions energy: -306.161 where: short stacking energy: -133.803 Base-Backbone interact. energy: -1.471 local terms energy: -143.878301 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -423.420885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.420885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.759553 (E_RNA) where: Base-Base interactions energy: -290.696 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.561 local terms energy: -133.502109 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -438.984654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.984654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.119440 (E_RNA) where: Base-Base interactions energy: -295.247 where: short stacking energy: -134.944 Base-Backbone interact. energy: -1.619 local terms energy: -142.253482 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -42.024 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -421.390460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.390460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.701505 (E_RNA) where: Base-Base interactions energy: -290.342 where: short stacking energy: -133.108 Base-Backbone interact. energy: 0.733 local terms energy: -132.093355 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -35.076 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: 46 Temperature: 1.250000 Total energy: -412.214780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.214780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.351132 (E_RNA) where: Base-Base interactions energy: -279.273 where: short stacking energy: -123.251 Base-Backbone interact. energy: -0.065 local terms energy: -133.012982 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -362.692127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.692127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.497042 (E_RNA) where: Base-Base interactions energy: -247.607 where: short stacking energy: -113.010 Base-Backbone interact. energy: -0.439 local terms energy: -115.450605 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -25.997 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: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -365.762821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.762821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.593479 (E_RNA) where: Base-Base interactions energy: -252.839 where: short stacking energy: -116.435 Base-Backbone interact. energy: 0.906 local terms energy: -114.659900 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.831 (S_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: 47 Temperature: 0.900000 Total energy: -479.801332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.801332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.994537 (E_RNA) where: Base-Base interactions energy: -329.909 where: short stacking energy: -152.514 Base-Backbone interact. energy: 2.089 local terms energy: -152.174485 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -42.515 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: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -465.632352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.632352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.673585 (E_RNA) where: Base-Base interactions energy: -316.937 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.003 local terms energy: -148.732916 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -462.858677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.858677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.389617 (E_RNA) where: Base-Base interactions energy: -310.629 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.016 local terms energy: -152.744424 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -46.128 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -465.143867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.143867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.872279 (E_RNA) where: Base-Base interactions energy: -318.993 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.417 local terms energy: -146.462235 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -46.400 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -447.219156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.219156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.345245 (E_RNA) where: Base-Base interactions energy: -307.876 where: short stacking energy: -126.149 Base-Backbone interact. energy: -0.573 local terms energy: -138.896556 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -429.518116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.518116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.916413 (E_RNA) where: Base-Base interactions energy: -292.222 where: short stacking energy: -126.860 Base-Backbone interact. energy: -0.388 local terms energy: -137.306524 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -42.336 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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -411.290126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.290126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.549001 (E_RNA) where: Base-Base interactions energy: -275.668 where: short stacking energy: -115.784 Base-Backbone interact. energy: -0.741 local terms energy: -135.140331 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.163 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: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -413.256974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.256974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.601949 (E_RNA) where: Base-Base interactions energy: -281.549 where: short stacking energy: -121.827 Base-Backbone interact. energy: -0.959 local terms energy: -131.093846 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -33.432 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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -367.752357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.752357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.411298 (E_RNA) where: Base-Base interactions energy: -250.681 where: short stacking energy: -104.206 Base-Backbone interact. energy: -0.808 local terms energy: -116.921943 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -377.714816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.714816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.720177 (E_RNA) where: Base-Base interactions energy: -246.518 where: short stacking energy: -114.149 Base-Backbone interact. energy: -0.534 local terms energy: -131.668011 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -32.832 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: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -485.252169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.252169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.339397 (E_RNA) where: Base-Base interactions energy: -319.254 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.045 local terms energy: -166.041312 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -477.530065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.530065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.627377 (E_RNA) where: Base-Base interactions energy: -320.708 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.220 local terms energy: -156.699258 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -475.867325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.867325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.912441 (E_RNA) where: Base-Base interactions energy: -315.390 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.638 local terms energy: -159.883960 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -462.427198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.427198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.545113 (E_RNA) where: Base-Base interactions energy: -317.578 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.647 local terms energy: -144.319353 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -42.658 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -450.793030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.793030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.129708 (E_RNA) where: Base-Base interactions energy: -301.689 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.118 local terms energy: -149.322987 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -443.778988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.778988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.248114 (E_RNA) where: Base-Base interactions energy: -315.976 where: short stacking energy: -133.884 Base-Backbone interact. energy: -0.810 local terms energy: -127.462211 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -404.081647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.081647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.267693 (E_RNA) where: Base-Base interactions energy: -274.711 where: short stacking energy: -117.737 Base-Backbone interact. energy: -0.495 local terms energy: -129.061933 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -30.725 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -404.279197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.279197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.357780 (E_RNA) where: Base-Base interactions energy: -290.208 where: short stacking energy: -116.904 Base-Backbone interact. energy: -1.377 local terms energy: -112.772332 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -30.606 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -371.726878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.726878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.348328 (E_RNA) where: Base-Base interactions energy: -256.769 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.133 local terms energy: -115.445807 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -30.163 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: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -348.421821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.421821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.097324 (E_RNA) where: Base-Base interactions energy: -230.549 where: short stacking energy: -96.248 Base-Backbone interact. energy: 1.444 local terms energy: -119.992659 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -24.885 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: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -491.184126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.184126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.224047 (E_RNA) where: Base-Base interactions energy: -330.838 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.023 local terms energy: -160.363139 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.302 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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -462.955620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.955620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.286569 (E_RNA) where: Base-Base interactions energy: -311.831 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.007 local terms energy: -151.449021 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -41.094 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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -438.079725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.079725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.581602 (E_RNA) where: Base-Base interactions energy: -299.995 where: short stacking energy: -129.946 Base-Backbone interact. energy: -1.893 local terms energy: -136.693643 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -36.432 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -442.379201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.379201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.425269 (E_RNA) where: Base-Base interactions energy: -303.812 where: short stacking energy: -138.933 Base-Backbone interact. energy: -0.115 local terms energy: -138.498101 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -39.977 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: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -434.245341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.245341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.361447 (E_RNA) where: Base-Base interactions energy: -305.199 where: short stacking energy: -142.330 Base-Backbone interact. energy: -0.315 local terms energy: -128.847390 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -40.466 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: 49 Temperature: 1.150000 Total energy: -432.370124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.370124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.559063 (E_RNA) where: Base-Base interactions energy: -301.450 where: short stacking energy: -134.186 Base-Backbone interact. energy: 0.731 local terms energy: -131.839351 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -43.207 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: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -426.776760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.776760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.090077 (E_RNA) where: Base-Base interactions energy: -293.233 where: short stacking energy: -135.859 Base-Backbone interact. energy: -0.759 local terms energy: -133.098278 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -422.397017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.397017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.988969 (E_RNA) where: Base-Base interactions energy: -285.274 where: short stacking energy: -124.145 Base-Backbone interact. energy: -0.449 local terms energy: -137.265181 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -37.851 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: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -411.094391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.094391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.387508 (E_RNA) where: Base-Base interactions energy: -279.669 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.183 local terms energy: -131.535553 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -36.590 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: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -359.971471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.971471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.231398 (E_RNA) where: Base-Base interactions energy: -249.522 where: short stacking energy: -103.029 Base-Backbone interact. energy: -0.738 local terms energy: -109.971456 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -28.163 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: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -493.639298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.639298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.795355 (E_RNA) where: Base-Base interactions energy: -332.599 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.228 local terms energy: -160.967802 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -465.583376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.583376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.824109 (E_RNA) where: Base-Base interactions energy: -312.102 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.294 local terms energy: -153.428304 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -37.575 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -449.334878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.334878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.554598 (E_RNA) where: Base-Base interactions energy: -302.129 where: short stacking energy: -136.704 Base-Backbone interact. energy: -0.103 local terms energy: -147.322615 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -445.213371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.213371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.517605 (E_RNA) where: Base-Base interactions energy: -307.307 where: short stacking energy: -134.208 Base-Backbone interact. energy: -0.058 local terms energy: -138.153198 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -40.414 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -434.448222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.448222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.686771 (E_RNA) where: Base-Base interactions energy: -296.019 where: short stacking energy: -132.628 Base-Backbone interact. energy: -1.112 local terms energy: -137.555986 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.767 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: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -431.058308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.058308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.079767 (E_RNA) where: Base-Base interactions energy: -305.345 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.420 local terms energy: -125.314957 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -41.360 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: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -436.356863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.356863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.603849 (E_RNA) where: Base-Base interactions energy: -296.229 where: short stacking energy: -135.795 Base-Backbone interact. energy: -0.166 local terms energy: -140.209266 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -42.810 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -414.980856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.980856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.420657 (E_RNA) where: Base-Base interactions energy: -291.308 where: short stacking energy: -123.081 Base-Backbone interact. energy: -0.186 local terms energy: -123.926037 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -35.702 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: 50 Temperature: 1.300000 Total energy: -384.993499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.993499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.061169 (E_RNA) where: Base-Base interactions energy: -264.637 where: short stacking energy: -116.289 Base-Backbone interact. energy: -0.738 local terms energy: -119.685609 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -30.847 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: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -346.252826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.252826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.370880 (E_RNA) where: Base-Base interactions energy: -246.920 where: short stacking energy: -104.622 Base-Backbone interact. energy: -0.773 local terms energy: -98.677841 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -16.507 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: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -482.891668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.891668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.057506 (E_RNA) where: Base-Base interactions energy: -328.004 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.871 local terms energy: -154.182346 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -46.285 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: 51 Temperature: 0.950000 Total energy: -458.000651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.000651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.155885 (E_RNA) where: Base-Base interactions energy: -298.550 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.316 local terms energy: -159.290684 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -40.901 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -461.336381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.336381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.636637 (E_RNA) where: Base-Base interactions energy: -308.546 where: short stacking energy: -145.537 Base-Backbone interact. energy: -0.640 local terms energy: -152.450789 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -42.420 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: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -450.919595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.919595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.266507 (E_RNA) where: Base-Base interactions energy: -302.866 where: short stacking energy: -135.161 Base-Backbone interact. energy: -0.018 local terms energy: -148.382805 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -38.946 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: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -432.028019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.028019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.197008 (E_RNA) where: Base-Base interactions energy: -285.903 where: short stacking energy: -123.567 Base-Backbone interact. energy: -0.798 local terms energy: -145.496824 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -428.261059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.261059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.678318 (E_RNA) where: Base-Base interactions energy: -294.698 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.178 local terms energy: -133.802733 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -41.925 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: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -412.796447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.796447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.243618 (E_RNA) where: Base-Base interactions energy: -268.704 where: short stacking energy: -122.513 Base-Backbone interact. energy: -0.646 local terms energy: -143.893891 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -419.674606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.674606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.793873 (E_RNA) where: Base-Base interactions energy: -288.735 where: short stacking energy: -127.975 Base-Backbone interact. energy: -0.113 local terms energy: -130.946011 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -38.629 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: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -366.070325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.070325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.119125 (E_RNA) where: Base-Base interactions energy: -251.825 where: short stacking energy: -103.832 Base-Backbone interact. energy: -0.668 local terms energy: -113.625828 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -28.592 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: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -367.007945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.007945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.368159 (E_RNA) where: Base-Base interactions energy: -247.290 where: short stacking energy: -109.441 Base-Backbone interact. energy: 0.300 local terms energy: -120.378196 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -28.782 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: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -470.288732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.288732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.652357 (E_RNA) where: Base-Base interactions energy: -314.442 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.024 local terms energy: -156.186656 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -473.517351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.517351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.824806 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.001 local terms energy: -153.028005 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -46.791 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: 52 Temperature: 1.000000 Total energy: -465.893493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.893493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.233480 (E_RNA) where: Base-Base interactions energy: -313.718 where: short stacking energy: -144.416 Base-Backbone interact. energy: -0.128 local terms energy: -152.388017 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -439.153328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.153328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.598626 (E_RNA) where: Base-Base interactions energy: -290.949 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.220 local terms energy: -148.430381 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -40.589 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: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -439.788468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.788468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.865576 (E_RNA) where: Base-Base interactions energy: -292.494 where: short stacking energy: -138.403 Base-Backbone interact. energy: -0.150 local terms energy: -147.221000 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -40.326 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -436.651897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.651897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.863363 (E_RNA) where: Base-Base interactions energy: -296.667 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.012 local terms energy: -140.184694 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -42.014 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: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -419.398696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.398696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.590467 (E_RNA) where: Base-Base interactions energy: -293.170 where: short stacking energy: -129.528 Base-Backbone interact. energy: -0.042 local terms energy: -126.378369 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -397.073243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.073243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.300428 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -117.442 Base-Backbone interact. energy: 0.883 local terms energy: -130.982862 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -402.417652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.417652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.947181 (E_RNA) where: Base-Base interactions energy: -271.679 where: short stacking energy: -123.977 Base-Backbone interact. energy: -0.036 local terms energy: -131.232925 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -36.436 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: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -364.782752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.782752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.175998 (E_RNA) where: Base-Base interactions energy: -253.715 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.167 local terms energy: -111.294656 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -30.613 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: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -475.851522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.851522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.069348 (E_RNA) where: Base-Base interactions energy: -318.489 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.061 local terms energy: -157.519540 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -40.327 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -469.379204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.379204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.769758 (E_RNA) where: Base-Base interactions energy: -312.569 where: short stacking energy: -145.958 Base-Backbone interact. energy: -0.191 local terms energy: -157.009728 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -44.589 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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -453.933864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.933864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.931116 (E_RNA) where: Base-Base interactions energy: -307.467 where: short stacking energy: -140.890 Base-Backbone interact. energy: -0.099 local terms energy: -147.365996 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -453.027104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.027104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.348364 (E_RNA) where: Base-Base interactions energy: -303.411 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.114 local terms energy: -149.823554 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -442.437787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.437787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.786155 (E_RNA) where: Base-Base interactions energy: -302.219 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.540 local terms energy: -140.027411 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -37.838 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: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -434.836984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.836984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.998590 (E_RNA) where: Base-Base interactions energy: -299.804 where: short stacking energy: -138.851 Base-Backbone interact. energy: -0.005 local terms energy: -135.189188 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -422.114025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.114025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.279408 (E_RNA) where: Base-Base interactions energy: -293.901 where: short stacking energy: -129.962 Base-Backbone interact. energy: -0.006 local terms energy: -128.372989 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -40.956 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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -403.060485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.060485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.687680 (E_RNA) where: Base-Base interactions energy: -270.596 where: short stacking energy: -120.298 Base-Backbone interact. energy: -0.185 local terms energy: -132.906485 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -35.877 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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -396.504473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.504473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.745715 (E_RNA) where: Base-Base interactions energy: -263.394 where: short stacking energy: -115.620 Base-Backbone interact. energy: -0.002 local terms energy: -133.348893 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -39.972 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: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -369.908282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.908282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.152879 (E_RNA) where: Base-Base interactions energy: -259.662 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.119 local terms energy: -110.372316 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -30.258 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: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -478.607598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.607598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.903880 (E_RNA) where: Base-Base interactions energy: -318.000 where: short stacking energy: -156.599 Base-Backbone interact. energy: 0.840 local terms energy: -161.743665 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -467.877278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.877278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.915207 (E_RNA) where: Base-Base interactions energy: -313.321 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.929 local terms energy: -153.665483 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -42.261 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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -454.069288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.069288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.647295 (E_RNA) where: Base-Base interactions energy: -304.060 where: short stacking energy: -141.048 Base-Backbone interact. energy: 0.451 local terms energy: -151.038139 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -45.616 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: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -443.908918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.908918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.064322 (E_RNA) where: Base-Base interactions energy: -296.074 where: short stacking energy: -134.701 Base-Backbone interact. energy: -0.415 local terms energy: -147.574648 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -441.602433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.602433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.108782 (E_RNA) where: Base-Base interactions energy: -295.845 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.659 local terms energy: -145.605039 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -421.972859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.972859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.110307 (E_RNA) where: Base-Base interactions energy: -289.155 where: short stacking energy: -127.733 Base-Backbone interact. energy: -0.201 local terms energy: -132.755110 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -31.646 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: 54 Temperature: 1.200000 Total energy: -412.344667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.344667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.697156 (E_RNA) where: Base-Base interactions energy: -272.407 where: short stacking energy: -122.503 Base-Backbone interact. energy: 0.244 local terms energy: -140.534258 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -400.054996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.054996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.958327 (E_RNA) where: Base-Base interactions energy: -285.433 where: short stacking energy: -125.132 Base-Backbone interact. energy: 0.016 local terms energy: -115.540918 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -390.774200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.774200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.993382 (E_RNA) where: Base-Base interactions energy: -270.413 where: short stacking energy: -116.708 Base-Backbone interact. energy: -0.477 local terms energy: -120.102860 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -33.872 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: 54 Temperature: 1.350000 Total energy: -386.723404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.723404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.913543 (E_RNA) where: Base-Base interactions energy: -286.463 where: short stacking energy: -127.068 Base-Backbone interact. energy: 4.916 local terms energy: -105.366106 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -32.959 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: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -478.312424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.312424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.479897 (E_RNA) where: Base-Base interactions energy: -317.544 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.217 local terms energy: -160.718103 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -47.880 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: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -464.456574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.456574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.779172 (E_RNA) where: Base-Base interactions energy: -311.340 where: short stacking energy: -137.814 Base-Backbone interact. energy: -0.504 local terms energy: -152.935646 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -36.884 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: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -457.542501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.542501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.630542 (E_RNA) where: Base-Base interactions energy: -311.124 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.622 local terms energy: -145.884816 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -432.663256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.663256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.906085 (E_RNA) where: Base-Base interactions energy: -291.372 where: short stacking energy: -126.228 Base-Backbone interact. energy: -0.444 local terms energy: -141.089574 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -37.379 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -437.241735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.241735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.439421 (E_RNA) where: Base-Base interactions energy: -305.310 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.051 local terms energy: -132.078599 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -36.869 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: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -417.941054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.941054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.648845 (E_RNA) where: Base-Base interactions energy: -292.390 where: short stacking energy: -129.517 Base-Backbone interact. energy: -0.031 local terms energy: -126.228046 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -36.851 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: 55 Temperature: 1.200000 Total energy: -412.102242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.102242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.612011 (E_RNA) where: Base-Base interactions energy: -281.870 where: short stacking energy: -118.616 Base-Backbone interact. energy: 0.152 local terms energy: -130.893313 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -408.469719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.469719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.802685 (E_RNA) where: Base-Base interactions energy: -272.949 where: short stacking energy: -121.196 Base-Backbone interact. energy: -0.021 local terms energy: -135.832161 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -36.321 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -384.943431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.943431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.264701 (E_RNA) where: Base-Base interactions energy: -255.722 where: short stacking energy: -103.874 Base-Backbone interact. energy: -0.531 local terms energy: -129.012602 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -392.873051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.873051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.380111 (E_RNA) where: Base-Base interactions energy: -261.915 where: short stacking energy: -106.452 Base-Backbone interact. energy: -0.130 local terms energy: -131.335364 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -31.531 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: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -489.002204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.002204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.071023 (E_RNA) where: Base-Base interactions energy: -327.339 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.324 local terms energy: -161.408448 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -462.688126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.688126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.012738 (E_RNA) where: Base-Base interactions energy: -311.138 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.246 local terms energy: -151.628908 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -449.895958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.895958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.939315 (E_RNA) where: Base-Base interactions energy: -304.614 where: short stacking energy: -135.629 Base-Backbone interact. energy: -0.000 local terms energy: -145.324891 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -41.205 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: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -438.008987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.008987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.321876 (E_RNA) where: Base-Base interactions energy: -300.620 where: short stacking energy: -136.222 Base-Backbone interact. energy: -1.414 local terms energy: -136.287399 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -432.075378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.075378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.272128 (E_RNA) where: Base-Base interactions energy: -289.727 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.867 local terms energy: -141.677642 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -39.481 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -430.280654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.280654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.580364 (E_RNA) where: Base-Base interactions energy: -289.789 where: short stacking energy: -118.507 Base-Backbone interact. energy: -1.193 local terms energy: -139.599018 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -36.805 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: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -422.047760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.047760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.559332 (E_RNA) where: Base-Base interactions energy: -287.556 where: short stacking energy: -131.427 Base-Backbone interact. energy: -0.927 local terms energy: -134.076379 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -39.224 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -405.646476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.646476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.988459 (E_RNA) where: Base-Base interactions energy: -282.527 where: short stacking energy: -130.784 Base-Backbone interact. energy: -0.208 local terms energy: -123.253514 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -397.300875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.300875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.643708 (E_RNA) where: Base-Base interactions energy: -269.122 where: short stacking energy: -118.417 Base-Backbone interact. energy: -0.041 local terms energy: -128.481168 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -32.454 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -366.189454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.189454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.262530 (E_RNA) where: Base-Base interactions energy: -252.827 where: short stacking energy: -111.306 Base-Backbone interact. energy: 0.056 local terms energy: -113.491055 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -29.146 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: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -486.919039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.919039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.255451 (E_RNA) where: Base-Base interactions energy: -326.994 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.352 local terms energy: -159.909253 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -477.549006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.549006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.740731 (E_RNA) where: Base-Base interactions energy: -316.607 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.060 local terms energy: -161.074036 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -460.859165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.859165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.147906 (E_RNA) where: Base-Base interactions energy: -315.178 where: short stacking energy: -145.725 Base-Backbone interact. energy: 0.852 local terms energy: -146.822090 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -436.920647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.920647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.140088 (E_RNA) where: Base-Base interactions energy: -291.561 where: short stacking energy: -128.191 Base-Backbone interact. energy: -0.025 local terms energy: -145.553659 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -41.081 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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -422.408626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.408626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.511503 (E_RNA) where: Base-Base interactions energy: -290.780 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.804 local terms energy: -130.927414 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -36.556 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -420.168303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.168303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.221755 (E_RNA) where: Base-Base interactions energy: -285.253 where: short stacking energy: -126.378 Base-Backbone interact. energy: -0.747 local terms energy: -134.221877 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -35.422 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: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -427.713785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.713785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.893792 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -132.229 Base-Backbone interact. energy: -1.177 local terms energy: -131.447754 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -37.319 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -388.952740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.952740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.272964 (E_RNA) where: Base-Base interactions energy: -272.554 where: short stacking energy: -111.230 Base-Backbone interact. energy: -1.086 local terms energy: -115.633655 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -36.355 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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -402.336445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.336445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.531231 (E_RNA) where: Base-Base interactions energy: -272.423 where: short stacking energy: -117.368 Base-Backbone interact. energy: 1.000 local terms energy: -131.108570 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -34.515 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: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -361.263056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.263056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.484528 (E_RNA) where: Base-Base interactions energy: -254.399 where: short stacking energy: -105.026 Base-Backbone interact. energy: -0.286 local terms energy: -106.799221 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -22.845 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -462.792175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.792175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.834649 (E_RNA) where: Base-Base interactions energy: -309.285 where: short stacking energy: -139.868 Base-Backbone interact. energy: -0.710 local terms energy: -152.839731 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -42.108 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -469.752244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.752244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.796561 (E_RNA) where: Base-Base interactions energy: -314.422 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.575 local terms energy: -154.799302 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -442.387049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.387049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.691917 (E_RNA) where: Base-Base interactions energy: -293.177 where: short stacking energy: -137.859 Base-Backbone interact. energy: -0.158 local terms energy: -149.356764 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -446.977265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.977265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.151482 (E_RNA) where: Base-Base interactions energy: -302.428 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.491 local terms energy: -144.233135 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -39.796 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: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -439.325550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.325550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.648647 (E_RNA) where: Base-Base interactions energy: -300.619 where: short stacking energy: -142.383 Base-Backbone interact. energy: -0.367 local terms energy: -138.662182 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -40.376 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: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -418.114002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.114002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.195430 (E_RNA) where: Base-Base interactions energy: -288.465 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.982 local terms energy: -128.748587 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -411.119485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.119485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.759026 (E_RNA) where: Base-Base interactions energy: -276.750 where: short stacking energy: -128.308 Base-Backbone interact. energy: -0.213 local terms energy: -134.795261 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -389.166979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.166979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.552151 (E_RNA) where: Base-Base interactions energy: -269.378 where: short stacking energy: -108.951 Base-Backbone interact. energy: -1.178 local terms energy: -118.996117 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -27.723 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: 58 Temperature: 1.300000 Total energy: -391.265538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.265538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.641262 (E_RNA) where: Base-Base interactions energy: -270.730 where: short stacking energy: -117.801 Base-Backbone interact. energy: -2.093 local terms energy: -118.818191 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -31.603 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -376.558841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.558841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.896042 (E_RNA) where: Base-Base interactions energy: -254.767 where: short stacking energy: -113.216 Base-Backbone interact. energy: -0.340 local terms energy: -121.788720 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -32.840 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: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -461.517626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.517626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.675236 (E_RNA) where: Base-Base interactions energy: -320.134 where: short stacking energy: -141.987 Base-Backbone interact. energy: -0.127 local terms energy: -141.414104 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -35.450 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -460.919839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.919839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.203261 (E_RNA) where: Base-Base interactions energy: -311.210 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.115 local terms energy: -149.878206 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -466.810773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.810773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.881760 (E_RNA) where: Base-Base interactions energy: -312.621 where: short stacking energy: -142.106 Base-Backbone interact. energy: 1.185 local terms energy: -155.446095 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -42.251 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: 59 Temperature: 1.050000 Total energy: -446.525527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.525527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.026117 (E_RNA) where: Base-Base interactions energy: -299.652 where: short stacking energy: -143.942 Base-Backbone interact. energy: 0.102 local terms energy: -147.476565 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -44.968 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: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -441.801026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.801026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.980257 (E_RNA) where: Base-Base interactions energy: -293.707 where: short stacking energy: -128.277 Base-Backbone interact. energy: -0.675 local terms energy: -147.598030 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -41.103 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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -426.895532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.895532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.178587 (E_RNA) where: Base-Base interactions energy: -294.996 where: short stacking energy: -131.243 Base-Backbone interact. energy: -0.127 local terms energy: -132.055386 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -415.219554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.219554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.742714 (E_RNA) where: Base-Base interactions energy: -278.809 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.584 local terms energy: -136.349743 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -36.777 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -395.053077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.053077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.233166 (E_RNA) where: Base-Base interactions energy: -274.423 where: short stacking energy: -126.212 Base-Backbone interact. energy: 0.397 local terms energy: -121.206969 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -35.036 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -394.634662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.634662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.195162 (E_RNA) where: Base-Base interactions energy: -271.213 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.692 local terms energy: -123.289491 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -30.660 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: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -393.175380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.175380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.444539 (E_RNA) where: Base-Base interactions energy: -277.349 where: short stacking energy: -122.825 Base-Backbone interact. energy: 1.648 local terms energy: -117.742949 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -38.239 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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -465.692931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.692931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.071083 (E_RNA) where: Base-Base interactions energy: -310.710 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.666 local terms energy: -154.695573 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -40.767 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: 60 Temperature: 0.950000 Total energy: -458.131502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.131502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.419471 (E_RNA) where: Base-Base interactions energy: -319.795 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.028 local terms energy: -138.596691 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -39.353 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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -456.365761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.365761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.608434 (E_RNA) where: Base-Base interactions energy: -308.117 where: short stacking energy: -142.907 Base-Backbone interact. energy: -0.280 local terms energy: -148.210735 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -457.216275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.216275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.503495 (E_RNA) where: Base-Base interactions energy: -322.654 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.193 local terms energy: -134.656801 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -457.566974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.566974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.835814 (E_RNA) where: Base-Base interactions energy: -299.508 where: short stacking energy: -131.525 Base-Backbone interact. energy: -0.395 local terms energy: -157.932581 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -424.729814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.729814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.909935 (E_RNA) where: Base-Base interactions energy: -292.363 where: short stacking energy: -132.875 Base-Backbone interact. energy: -0.133 local terms energy: -132.413631 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -37.365 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -424.819180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.819180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.123204 (E_RNA) where: Base-Base interactions energy: -284.426 where: short stacking energy: -129.874 Base-Backbone interact. energy: -0.527 local terms energy: -140.170864 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -400.302058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.302058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.386086 (E_RNA) where: Base-Base interactions energy: -269.694 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.073 local terms energy: -130.619177 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -30.140 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: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -399.504570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.504570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.743554 (E_RNA) where: Base-Base interactions energy: -271.430 where: short stacking energy: -116.912 Base-Backbone interact. energy: -0.299 local terms energy: -128.014336 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -33.129 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: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -393.619984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.619984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.250713 (E_RNA) where: Base-Base interactions energy: -266.628 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.028 local terms energy: -127.594890 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -39.607 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: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -469.977260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.977260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.088963 (E_RNA) where: Base-Base interactions energy: -309.598 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.163 local terms energy: -160.327917 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -481.770780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.770780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.830988 (E_RNA) where: Base-Base interactions energy: -326.548 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.005 local terms energy: -155.278340 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -444.641836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.641836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.826688 (E_RNA) where: Base-Base interactions energy: -306.131 where: short stacking energy: -134.182 Base-Backbone interact. energy: 0.642 local terms energy: -139.337403 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -40.619 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: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -449.103029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.103029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.337661 (E_RNA) where: Base-Base interactions energy: -300.800 where: short stacking energy: -139.666 Base-Backbone interact. energy: -0.037 local terms energy: -148.500885 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -444.548132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.548132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.648743 (E_RNA) where: Base-Base interactions energy: -301.076 where: short stacking energy: -131.611 Base-Backbone interact. energy: 0.158 local terms energy: -143.731187 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -39.247 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -416.379292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.379292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.538100 (E_RNA) where: Base-Base interactions energy: -287.519 where: short stacking energy: -121.970 Base-Backbone interact. energy: -0.228 local terms energy: -128.790642 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -33.588 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -423.484348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.484348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.791382 (E_RNA) where: Base-Base interactions energy: -278.639 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.001 local terms energy: -145.150734 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -39.851 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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -406.245673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.245673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.368363 (E_RNA) where: Base-Base interactions energy: -278.662 where: short stacking energy: -130.706 Base-Backbone interact. energy: -0.309 local terms energy: -127.396810 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -40.258 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: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -401.995429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.995429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.104464 (E_RNA) where: Base-Base interactions energy: -276.074 where: short stacking energy: -115.730 Base-Backbone interact. energy: -0.333 local terms energy: -125.697721 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -33.800 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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -381.126820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.126820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.602784 (E_RNA) where: Base-Base interactions energy: -259.129 where: short stacking energy: -114.517 Base-Backbone interact. energy: -0.075 local terms energy: -122.399120 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -35.707 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: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -480.413837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.413837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.658298 (E_RNA) where: Base-Base interactions energy: -321.201 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.028 local terms energy: -159.429621 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.988 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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -467.723719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.723719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.978672 (E_RNA) where: Base-Base interactions energy: -315.667 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.150 local terms energy: -152.161042 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -42.854 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: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -456.284790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.284790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.763258 (E_RNA) where: Base-Base interactions energy: -309.296 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.226 local terms energy: -147.241086 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -40.981 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: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -453.731757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.731757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.864312 (E_RNA) where: Base-Base interactions energy: -298.210 where: short stacking energy: -134.511 Base-Backbone interact. energy: -0.004 local terms energy: -155.650894 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -21.665 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: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -430.373968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.373968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.411763 (E_RNA) where: Base-Base interactions energy: -298.412 where: short stacking energy: -136.709 Base-Backbone interact. energy: -0.101 local terms energy: -131.898429 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -38.412 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -429.351757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.351757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.528881 (E_RNA) where: Base-Base interactions energy: -288.616 where: short stacking energy: -135.065 Base-Backbone interact. energy: -0.021 local terms energy: -140.891770 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -39.976 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: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -422.900827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.900827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.133256 (E_RNA) where: Base-Base interactions energy: -285.814 where: short stacking energy: -128.328 Base-Backbone interact. energy: -0.007 local terms energy: -137.312162 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -37.864 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: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -373.573356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.573356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.979946 (E_RNA) where: Base-Base interactions energy: -252.825 where: short stacking energy: -102.574 Base-Backbone interact. energy: -0.136 local terms energy: -121.018806 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -407.446756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.446756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.590720 (E_RNA) where: Base-Base interactions energy: -277.062 where: short stacking energy: -123.298 Base-Backbone interact. energy: -0.057 local terms energy: -130.472130 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -36.660 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: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -399.159406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.159406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.435166 (E_RNA) where: Base-Base interactions energy: -275.634 where: short stacking energy: -117.011 Base-Backbone interact. energy: -0.969 local terms energy: -122.832970 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -35.319 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: 63 Temperature: 0.900000 Total energy: -482.502803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.502803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.532900 (E_RNA) where: Base-Base interactions energy: -326.735 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.882 local terms energy: -154.916332 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -46.101 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: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -465.635235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.635235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.813752 (E_RNA) where: Base-Base interactions energy: -305.383 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.023 local terms energy: -160.408025 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -42.787 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: 63 Temperature: 1.000000 Total energy: -452.969818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.969818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.194525 (E_RNA) where: Base-Base interactions energy: -312.850 where: short stacking energy: -139.600 Base-Backbone interact. energy: 3.104 local terms energy: -143.449424 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -458.524354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.524354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.524354 (E_RNA) where: Base-Base interactions energy: -304.452 where: short stacking energy: -135.104 Base-Backbone interact. energy: -0.019 local terms energy: -154.054045 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -439.965503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.965503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.425391 (E_RNA) where: Base-Base interactions energy: -299.647 where: short stacking energy: -135.005 Base-Backbone interact. energy: -0.032 local terms energy: -140.746254 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -420.233286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.233286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.253616 (E_RNA) where: Base-Base interactions energy: -289.362 where: short stacking energy: -120.196 Base-Backbone interact. energy: -0.698 local terms energy: -130.194146 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -33.338 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: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -416.297084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.297084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.654139 (E_RNA) where: Base-Base interactions energy: -286.677 where: short stacking energy: -127.656 Base-Backbone interact. energy: -1.529 local terms energy: -128.448005 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -386.392715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.392715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.719078 (E_RNA) where: Base-Base interactions energy: -253.581 where: short stacking energy: -109.385 Base-Backbone interact. energy: -0.197 local terms energy: -132.941008 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -29.680 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: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -380.774913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.774913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.342730 (E_RNA) where: Base-Base interactions energy: -269.742 where: short stacking energy: -114.992 Base-Backbone interact. energy: 0.623 local terms energy: -112.223685 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -31.911 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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -388.451565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.451565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.801481 (E_RNA) where: Base-Base interactions energy: -267.869 where: short stacking energy: -117.860 Base-Backbone interact. energy: 0.009 local terms energy: -120.941081 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -34.820 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: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -480.724454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.724454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.890656 (E_RNA) where: Base-Base interactions energy: -324.162 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.001 local terms energy: -156.727969 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -468.809540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.809540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.211797 (E_RNA) where: Base-Base interactions energy: -321.087 where: short stacking energy: -141.941 Base-Backbone interact. energy: -0.040 local terms energy: -148.084306 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -462.467460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.467460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.817043 (E_RNA) where: Base-Base interactions energy: -311.731 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.612 local terms energy: -150.474155 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -448.486681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.486681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.837829 (E_RNA) where: Base-Base interactions energy: -307.868 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.695 local terms energy: -140.274815 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -445.688034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.688034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.733952 (E_RNA) where: Base-Base interactions energy: -298.431 where: short stacking energy: -132.281 Base-Backbone interact. energy: -1.194 local terms energy: -146.108722 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -39.093 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: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -452.971668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.971668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.794488 (E_RNA) where: Base-Base interactions energy: -302.461 where: short stacking energy: -127.499 Base-Backbone interact. energy: -0.054 local terms energy: -151.278669 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -429.736546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.736546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.018257 (E_RNA) where: Base-Base interactions energy: -290.405 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.569 local terms energy: -139.044175 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -37.484 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: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -382.368258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.368258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.441307 (E_RNA) where: Base-Base interactions energy: -257.862 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.148 local terms energy: -124.430784 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -30.093 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: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -402.768309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.768309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.011574 (E_RNA) where: Base-Base interactions energy: -264.653 where: short stacking energy: -119.428 Base-Backbone interact. energy: -0.571 local terms energy: -137.787497 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -35.254 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -360.463157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.463157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.096453 (E_RNA) where: Base-Base interactions energy: -244.421 where: short stacking energy: -110.122 Base-Backbone interact. energy: -0.126 local terms energy: -116.549761 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -30.792 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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -480.951913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.951913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.485265 (E_RNA) where: Base-Base interactions energy: -316.820 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.680 local terms energy: -163.985832 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.267 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: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -465.685701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.685701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.702249 (E_RNA) where: Base-Base interactions energy: -322.863 where: short stacking energy: -151.278 Base-Backbone interact. energy: 1.038 local terms energy: -143.878177 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -461.492204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.492204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.665188 (E_RNA) where: Base-Base interactions energy: -310.945 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.021 local terms energy: -150.699437 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -43.755 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -446.766636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.766636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.013423 (E_RNA) where: Base-Base interactions energy: -300.277 where: short stacking energy: -137.736 Base-Backbone interact. energy: -0.661 local terms energy: -146.075261 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -442.871532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.871532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.943822 (E_RNA) where: Base-Base interactions energy: -298.769 where: short stacking energy: -135.239 Base-Backbone interact. energy: 0.350 local terms energy: -144.524165 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -427.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.811019 (E_RNA) where: Base-Base interactions energy: -284.063 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.511 local terms energy: -143.236212 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -35.596 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -420.697006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.697006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.864554 (E_RNA) where: Base-Base interactions energy: -286.395 where: short stacking energy: -127.640 Base-Backbone interact. energy: 1.953 local terms energy: -136.422618 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -34.792 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: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -425.185360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.185360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.712549 (E_RNA) where: Base-Base interactions energy: -293.085 where: short stacking energy: -124.660 Base-Backbone interact. energy: -0.292 local terms energy: -132.335803 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -32.812 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: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -390.319416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.319416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.535816 (E_RNA) where: Base-Base interactions energy: -271.793 where: short stacking energy: -117.211 Base-Backbone interact. energy: 3.079 local terms energy: -121.821872 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -361.775721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.775721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.956972 (E_RNA) where: Base-Base interactions energy: -240.823 where: short stacking energy: -107.777 Base-Backbone interact. energy: -0.019 local terms energy: -121.114995 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -24.067 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: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -477.386432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.386432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.528387 (E_RNA) where: Base-Base interactions energy: -316.382 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.072 local terms energy: -161.073815 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -472.188003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.188003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.332514 (E_RNA) where: Base-Base interactions energy: -314.526 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.519 local terms energy: -157.286890 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -469.601788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.601788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.627726 (E_RNA) where: Base-Base interactions energy: -312.581 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.214 local terms energy: -156.833466 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -42.653 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -445.547649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.547649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.806062 (E_RNA) where: Base-Base interactions energy: -301.918 where: short stacking energy: -133.545 Base-Backbone interact. energy: -0.173 local terms energy: -143.715540 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -38.243 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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -439.779172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.779172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.687599 (E_RNA) where: Base-Base interactions energy: -304.277 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.594 local terms energy: -135.816309 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -45.247 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: 66 Temperature: 1.150000 Total energy: -423.521198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.521198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.526892 (E_RNA) where: Base-Base interactions energy: -293.207 where: short stacking energy: -138.509 Base-Backbone interact. energy: 0.672 local terms energy: -130.991671 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -40.835 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -422.152970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.152970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.354924 (E_RNA) where: Base-Base interactions energy: -280.046 where: short stacking energy: -124.745 Base-Backbone interact. energy: -0.071 local terms energy: -142.237681 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -40.271 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: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -406.621716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.621716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.712490 (E_RNA) where: Base-Base interactions energy: -280.435 where: short stacking energy: -116.613 Base-Backbone interact. energy: 1.800 local terms energy: -128.077568 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -31.916 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: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -367.058321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.058321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.458566 (E_RNA) where: Base-Base interactions energy: -251.665 where: short stacking energy: -106.248 Base-Backbone interact. energy: -0.539 local terms energy: -115.253725 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -29.617 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: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -375.549505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.549505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.761453 (E_RNA) where: Base-Base interactions energy: -261.264 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.726 local terms energy: -113.771856 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -26.782 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: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -476.639281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.639281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.689343 (E_RNA) where: Base-Base interactions energy: -325.070 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.240 local terms energy: -151.379389 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -458.916800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.916800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.002823 (E_RNA) where: Base-Base interactions energy: -318.732 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.005 local terms energy: -140.265778 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -39.585 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: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -452.553275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.553275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.976299 (E_RNA) where: Base-Base interactions energy: -310.593 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.001 local terms energy: -142.382245 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -454.878494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.878494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.033589 (E_RNA) where: Base-Base interactions energy: -307.655 where: short stacking energy: -144.722 Base-Backbone interact. energy: -0.996 local terms energy: -146.381802 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -436.003566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.003566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.582934 (E_RNA) where: Base-Base interactions energy: -300.401 where: short stacking energy: -136.675 Base-Backbone interact. energy: -0.835 local terms energy: -135.347325 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -39.015 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: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -432.336569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.336569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.165839 (E_RNA) where: Base-Base interactions energy: -306.304 where: short stacking energy: -141.411 Base-Backbone interact. energy: 0.418 local terms energy: -127.279023 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -40.392 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: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -386.780654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.780654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.937042 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -111.939 Base-Backbone interact. energy: -0.538 local terms energy: -125.751594 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -408.783522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.783522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.968086 (E_RNA) where: Base-Base interactions energy: -278.940 where: short stacking energy: -120.660 Base-Backbone interact. energy: 0.925 local terms energy: -130.952891 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -35.179 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: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -362.069529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.069529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.669927 (E_RNA) where: Base-Base interactions energy: -239.081 where: short stacking energy: -100.868 Base-Backbone interact. energy: -0.361 local terms energy: -123.228209 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -29.729 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -381.570081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.570081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.796184 (E_RNA) where: Base-Base interactions energy: -254.037 where: short stacking energy: -110.196 Base-Backbone interact. energy: -1.178 local terms energy: -126.581625 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -34.339 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: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -476.737147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.737147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.800152 (E_RNA) where: Base-Base interactions energy: -321.309 where: short stacking energy: -152.623 Base-Backbone interact. energy: -0.001 local terms energy: -155.489260 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -46.939 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -464.264199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.264199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.460987 (E_RNA) where: Base-Base interactions energy: -316.334 where: short stacking energy: -150.838 Base-Backbone interact. energy: -0.316 local terms energy: -147.810612 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -469.861186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.861186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.319919 (E_RNA) where: Base-Base interactions energy: -314.602 where: short stacking energy: -151.535 Base-Backbone interact. energy: 0.081 local terms energy: -155.799058 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -45.697 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: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -446.658161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.658161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.090695 (E_RNA) where: Base-Base interactions energy: -292.145 where: short stacking energy: -137.830 Base-Backbone interact. energy: -0.002 local terms energy: -154.943705 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -43.648 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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -433.015204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.015204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.346414 (E_RNA) where: Base-Base interactions energy: -292.351 where: short stacking energy: -133.173 Base-Backbone interact. energy: -0.307 local terms energy: -140.688389 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -429.060120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.060120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.123214 (E_RNA) where: Base-Base interactions energy: -300.016 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.156 local terms energy: -128.951130 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -33.535 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -419.271372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.271372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.453434 (E_RNA) where: Base-Base interactions energy: -289.645 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.167 local terms energy: -129.641404 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -31.312 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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -414.239288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.239288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.556984 (E_RNA) where: Base-Base interactions energy: -278.493 where: short stacking energy: -126.200 Base-Backbone interact. energy: -0.025 local terms energy: -136.038280 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -36.773 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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -376.435087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.435087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.585639 (E_RNA) where: Base-Base interactions energy: -263.805 where: short stacking energy: -108.719 Base-Backbone interact. energy: 0.143 local terms energy: -112.923948 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -24.977 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: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -352.320592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.320592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.966518 (E_RNA) where: Base-Base interactions energy: -233.654 where: short stacking energy: -97.459 Base-Backbone interact. energy: -0.692 local terms energy: -118.620716 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -21.959 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: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -483.144695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.144695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.445501 (E_RNA) where: Base-Base interactions energy: -335.913 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.125 local terms energy: -147.407087 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -478.889817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.889817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.008514 (E_RNA) where: Base-Base interactions energy: -322.583 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.289 local terms energy: -156.136529 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -467.176031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.176031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.623756 (E_RNA) where: Base-Base interactions energy: -315.499 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.260 local terms energy: -151.864754 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -450.485574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.485574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.664936 (E_RNA) where: Base-Base interactions energy: -308.399 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.031 local terms energy: -142.234864 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -441.905545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.905545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.611292 (E_RNA) where: Base-Base interactions energy: -306.825 where: short stacking energy: -140.072 Base-Backbone interact. energy: -0.004 local terms energy: -135.782589 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -37.678 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: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -419.053973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.053973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.165539 (E_RNA) where: Base-Base interactions energy: -285.446 where: short stacking energy: -126.527 Base-Backbone interact. energy: -0.586 local terms energy: -133.133657 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -395.105691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.105691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.355647 (E_RNA) where: Base-Base interactions energy: -271.901 where: short stacking energy: -116.998 Base-Backbone interact. energy: -1.062 local terms energy: -122.392816 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -415.920432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.920432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.316607 (E_RNA) where: Base-Base interactions energy: -286.144 where: short stacking energy: -134.522 Base-Backbone interact. energy: -0.006 local terms energy: -130.166668 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -39.820 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: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -382.850047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.850047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.006243 (E_RNA) where: Base-Base interactions energy: -265.290 where: short stacking energy: -110.152 Base-Backbone interact. energy: 0.029 local terms energy: -117.744700 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -29.327 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: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -353.848706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.848706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.488748 (E_RNA) where: Base-Base interactions energy: -244.048 where: short stacking energy: -107.765 Base-Backbone interact. energy: 0.475 local terms energy: -110.916426 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -29.071 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -467.239789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.239789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.374621 (E_RNA) where: Base-Base interactions energy: -316.395 where: short stacking energy: -143.742 Base-Backbone interact. energy: -0.033 local terms energy: -150.946799 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -465.522957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.522957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.599912 (E_RNA) where: Base-Base interactions energy: -313.085 where: short stacking energy: -136.555 Base-Backbone interact. energy: -0.452 local terms energy: -152.062909 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -467.681691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.681691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.878411 (E_RNA) where: Base-Base interactions energy: -320.677 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.025 local terms energy: -147.176518 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -42.879 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -445.093042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.093042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.270218 (E_RNA) where: Base-Base interactions energy: -301.906 where: short stacking energy: -135.612 Base-Backbone interact. energy: -0.666 local terms energy: -142.698970 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -40.207 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: 70 Temperature: 1.100000 Total energy: -423.272358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.272358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.695201 (E_RNA) where: Base-Base interactions energy: -284.876 where: short stacking energy: -126.441 Base-Backbone interact. energy: -0.335 local terms energy: -138.484560 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -36.954 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -431.927532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.927532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.071336 (E_RNA) where: Base-Base interactions energy: -305.958 where: short stacking energy: -136.435 Base-Backbone interact. energy: -0.211 local terms energy: -125.901944 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -39.493 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -427.650686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.650686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.801711 (E_RNA) where: Base-Base interactions energy: -304.819 where: short stacking energy: -140.242 Base-Backbone interact. energy: -0.105 local terms energy: -122.877452 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -39.254 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: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -382.553357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.553357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.681970 (E_RNA) where: Base-Base interactions energy: -269.634 where: short stacking energy: -115.149 Base-Backbone interact. energy: 1.348 local terms energy: -114.396483 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -29.552 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: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -394.821571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.821571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.500347 (E_RNA) where: Base-Base interactions energy: -269.297 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.317 local terms energy: -125.886756 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -346.778195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.778195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.139776 (E_RNA) where: Base-Base interactions energy: -215.717 where: short stacking energy: -86.828 Base-Backbone interact. energy: 0.370 local terms energy: -131.793175 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -28.489 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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -476.479863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.479863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.926613 (E_RNA) where: Base-Base interactions energy: -321.278 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.749 local terms energy: -154.899417 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -467.915979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.915979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.050263 (E_RNA) where: Base-Base interactions energy: -309.954 where: short stacking energy: -139.512 Base-Backbone interact. energy: -0.571 local terms energy: -157.524655 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -43.342 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: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -463.859053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.859053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.976151 (E_RNA) where: Base-Base interactions energy: -319.179 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.040 local terms energy: -144.756913 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -451.559546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.559546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.720525 (E_RNA) where: Base-Base interactions energy: -297.212 where: short stacking energy: -139.863 Base-Backbone interact. energy: -0.099 local terms energy: -154.409837 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -45.078 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -439.867003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.867003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.043572 (E_RNA) where: Base-Base interactions energy: -300.310 where: short stacking energy: -131.215 Base-Backbone interact. energy: 0.545 local terms energy: -140.277987 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -430.622765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.622765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.747182 (E_RNA) where: Base-Base interactions energy: -289.290 where: short stacking energy: -128.364 Base-Backbone interact. energy: -0.034 local terms energy: -141.423139 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -37.010 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: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -433.685512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.685512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.957386 (E_RNA) where: Base-Base interactions energy: -289.831 where: short stacking energy: -128.848 Base-Backbone interact. energy: -0.083 local terms energy: -144.043806 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -36.847 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: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -388.214249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.214249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.904489 (E_RNA) where: Base-Base interactions energy: -267.257 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.921 local terms energy: -120.726076 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -363.887051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.887051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.015639 (E_RNA) where: Base-Base interactions energy: -243.014 where: short stacking energy: -102.476 Base-Backbone interact. energy: -0.220 local terms energy: -120.780699 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -27.110 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: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -370.300514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.300514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.444269 (E_RNA) where: Base-Base interactions energy: -255.448 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.204 local terms energy: -114.791693 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -28.727 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: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -481.327823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.327823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.459729 (E_RNA) where: Base-Base interactions energy: -330.650 where: short stacking energy: -144.354 Base-Backbone interact. energy: -0.509 local terms energy: -150.299963 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -474.122638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.122638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.608713 (E_RNA) where: Base-Base interactions energy: -316.727 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.653 local terms energy: -157.229048 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -448.167645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.167645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.628257 (E_RNA) where: Base-Base interactions energy: -303.365 where: short stacking energy: -138.916 Base-Backbone interact. energy: -0.926 local terms energy: -144.337812 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -39.762 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -440.910238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.910238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.041224 (E_RNA) where: Base-Base interactions energy: -287.963 where: short stacking energy: -127.376 Base-Backbone interact. energy: -0.338 local terms energy: -152.740508 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -432.436799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.436799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.667513 (E_RNA) where: Base-Base interactions energy: -287.925 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.141 local terms energy: -144.601288 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -32.122 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: 72 Temperature: 1.150000 Total energy: -421.360001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.360001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.639738 (E_RNA) where: Base-Base interactions energy: -293.035 where: short stacking energy: -129.943 Base-Backbone interact. energy: -0.602 local terms energy: -128.002915 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -38.391 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -417.746810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.746810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.343927 (E_RNA) where: Base-Base interactions energy: -289.130 where: short stacking energy: -126.994 Base-Backbone interact. energy: -0.359 local terms energy: -128.854603 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -383.779179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.779179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.013850 (E_RNA) where: Base-Base interactions energy: -270.503 where: short stacking energy: -110.668 Base-Backbone interact. energy: 1.138 local terms energy: -114.648907 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -26.081 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: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -365.729330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.729330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.116491 (E_RNA) where: Base-Base interactions energy: -236.377 where: short stacking energy: -105.078 Base-Backbone interact. energy: -0.266 local terms energy: -129.473225 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -349.140636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.140636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.291490 (E_RNA) where: Base-Base interactions energy: -240.896 where: short stacking energy: -105.546 Base-Backbone interact. energy: -0.178 local terms energy: -108.217263 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -20.752 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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -476.898851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.898851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.019435 (E_RNA) where: Base-Base interactions energy: -325.349 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.566 local terms energy: -151.105086 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -461.535968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.535968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.614769 (E_RNA) where: Base-Base interactions energy: -311.235 where: short stacking energy: -141.729 Base-Backbone interact. energy: 0.467 local terms energy: -150.846083 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -44.475 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -453.972808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.972808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.052963 (E_RNA) where: Base-Base interactions energy: -304.219 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.507 local terms energy: -149.327774 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -38.432 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: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -453.569143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.569143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.915388 (E_RNA) where: Base-Base interactions energy: -311.547 where: short stacking energy: -143.144 Base-Backbone interact. energy: -0.005 local terms energy: -142.363307 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -43.744 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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -439.521179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.521179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.631388 (E_RNA) where: Base-Base interactions energy: -299.600 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.294 local terms energy: -139.737360 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -38.993 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: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -425.856799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.856799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.047589 (E_RNA) where: Base-Base interactions energy: -287.341 where: short stacking energy: -136.136 Base-Backbone interact. energy: -0.022 local terms energy: -138.685127 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -36.866 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -416.252924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.252924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.726203 (E_RNA) where: Base-Base interactions energy: -288.579 where: short stacking energy: -124.842 Base-Backbone interact. energy: 0.052 local terms energy: -128.199514 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -388.221738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.221738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.451133 (E_RNA) where: Base-Base interactions energy: -259.035 where: short stacking energy: -113.911 Base-Backbone interact. energy: -1.033 local terms energy: -128.383128 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -30.504 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: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -381.275826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.275826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.755682 (E_RNA) where: Base-Base interactions energy: -261.530 where: short stacking energy: -119.321 Base-Backbone interact. energy: -0.429 local terms energy: -119.797303 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -354.930708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.930708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.150890 (E_RNA) where: Base-Base interactions energy: -237.025 where: short stacking energy: -106.385 Base-Backbone interact. energy: -0.151 local terms energy: -117.974611 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -23.978 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: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -477.742672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.742672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.051793 (E_RNA) where: Base-Base interactions energy: -318.480 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.136 local terms energy: -159.435394 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -47.721 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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -464.087529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.087529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.469301 (E_RNA) where: Base-Base interactions energy: -316.855 where: short stacking energy: -136.255 Base-Backbone interact. energy: -0.080 local terms energy: -147.534490 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -37.020 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: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -474.336595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.336595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.451646 (E_RNA) where: Base-Base interactions energy: -315.336 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.046 local terms energy: -159.069776 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -46.315 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -448.236237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.236237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.338473 (E_RNA) where: Base-Base interactions energy: -306.061 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.576 local terms energy: -141.701693 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -44.123 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: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -433.799226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.799226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.273247 (E_RNA) where: Base-Base interactions energy: -297.652 where: short stacking energy: -139.009 Base-Backbone interact. energy: -0.115 local terms energy: -136.506074 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -432.583853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.583853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.016272 (E_RNA) where: Base-Base interactions energy: -294.458 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.987 local terms energy: -137.571469 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -43.171 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: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -418.533743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.533743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.010478 (E_RNA) where: Base-Base interactions energy: -289.360 where: short stacking energy: -129.062 Base-Backbone interact. energy: 0.655 local terms energy: -130.305050 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -38.300 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: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -403.676108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.676108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.954199 (E_RNA) where: Base-Base interactions energy: -262.950 where: short stacking energy: -115.713 Base-Backbone interact. energy: 0.098 local terms energy: -141.102012 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -393.747560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.747560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.400634 (E_RNA) where: Base-Base interactions energy: -262.579 where: short stacking energy: -114.164 Base-Backbone interact. energy: -1.145 local terms energy: -130.676547 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -364.650214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.650214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.789820 (E_RNA) where: Base-Base interactions energy: -245.553 where: short stacking energy: -103.683 Base-Backbone interact. energy: -0.049 local terms energy: -119.187664 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -28.323 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: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -480.612948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.612948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.658958 (E_RNA) where: Base-Base interactions energy: -328.816 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.079 local terms energy: -151.764404 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -42.920 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: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -476.201428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.201428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.420193 (E_RNA) where: Base-Base interactions energy: -326.613 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.599 local terms energy: -149.208745 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -48.528 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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -461.116264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.116264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.289675 (E_RNA) where: Base-Base interactions energy: -308.038 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.125 local terms energy: -153.126000 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -41.130 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: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -469.417994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.417994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.530320 (E_RNA) where: Base-Base interactions energy: -318.152 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.611 local terms energy: -150.767743 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -439.816054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.816054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.197461 (E_RNA) where: Base-Base interactions energy: -286.816 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.003 local terms energy: -153.378089 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -45.002 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: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -420.274283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.274283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.632878 (E_RNA) where: Base-Base interactions energy: -291.895 where: short stacking energy: -129.017 Base-Backbone interact. energy: -0.679 local terms energy: -128.059006 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -35.556 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: 75 Temperature: 1.200000 Total energy: -412.270766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.270766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.440565 (E_RNA) where: Base-Base interactions energy: -282.771 where: short stacking energy: -124.256 Base-Backbone interact. energy: -0.066 local terms energy: -129.604064 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -381.463957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.463957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.761993 (E_RNA) where: Base-Base interactions energy: -253.978 where: short stacking energy: -107.494 Base-Backbone interact. energy: -0.312 local terms energy: -127.472123 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -27.937 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: 75 Temperature: 1.300000 Total energy: -381.772613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.772613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.001308 (E_RNA) where: Base-Base interactions energy: -269.962 where: short stacking energy: -120.182 Base-Backbone interact. energy: -0.409 local terms energy: -111.630469 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -29.757 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: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -362.701229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.701229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.373967 (E_RNA) where: Base-Base interactions energy: -243.494 where: short stacking energy: -93.882 Base-Backbone interact. energy: -0.190 local terms energy: -119.689498 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -25.201 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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -480.096641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.096641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.221650 (E_RNA) where: Base-Base interactions energy: -320.712 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.167 local terms energy: -159.342858 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -43.916 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: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -466.170142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.170142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.291535 (E_RNA) where: Base-Base interactions energy: -312.652 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.060 local terms energy: -153.580030 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -450.398399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.398399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.649827 (E_RNA) where: Base-Base interactions energy: -307.937 where: short stacking energy: -124.994 Base-Backbone interact. energy: -0.375 local terms energy: -142.337708 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -452.735018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.735018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.904506 (E_RNA) where: Base-Base interactions energy: -310.745 where: short stacking energy: -137.242 Base-Backbone interact. energy: -0.013 local terms energy: -142.146203 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -39.768 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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -434.342383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.342383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.663895 (E_RNA) where: Base-Base interactions energy: -294.270 where: short stacking energy: -120.175 Base-Backbone interact. energy: -0.153 local terms energy: -140.240296 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -32.920 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: 76 Temperature: 1.150000 Total energy: -427.283567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.283567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.575622 (E_RNA) where: Base-Base interactions energy: -289.541 where: short stacking energy: -122.067 Base-Backbone interact. energy: -0.498 local terms energy: -137.537149 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -31.341 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: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -418.229775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.229775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.548314 (E_RNA) where: Base-Base interactions energy: -282.147 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.131 local terms energy: -136.271249 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -398.023982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.023982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.140176 (E_RNA) where: Base-Base interactions energy: -266.305 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.483 local terms energy: -131.352634 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -32.167 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: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -402.344222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.344222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.567655 (E_RNA) where: Base-Base interactions energy: -270.268 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.503 local terms energy: -131.797290 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -34.411 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: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -389.120189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.120189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.821034 (E_RNA) where: Base-Base interactions energy: -255.735 where: short stacking energy: -111.311 Base-Backbone interact. energy: -0.207 local terms energy: -133.879074 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -33.112 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: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -477.398879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.398879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.624358 (E_RNA) where: Base-Base interactions energy: -326.880 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.006 local terms energy: -150.738362 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -466.376856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.376856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.592755 (E_RNA) where: Base-Base interactions energy: -313.895 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.043 local terms energy: -152.654478 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -462.486471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.486471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.557154 (E_RNA) where: Base-Base interactions energy: -317.947 where: short stacking energy: -139.870 Base-Backbone interact. energy: -2.702 local terms energy: -141.908892 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -35.451 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -443.610086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.610086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.186558 (E_RNA) where: Base-Base interactions energy: -301.400 where: short stacking energy: -134.855 Base-Backbone interact. energy: -0.039 local terms energy: -142.748044 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -443.318829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.318829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.421135 (E_RNA) where: Base-Base interactions energy: -293.686 where: short stacking energy: -130.925 Base-Backbone interact. energy: -0.034 local terms energy: -149.700690 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -40.298 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: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -438.670156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.670156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.913345 (E_RNA) where: Base-Base interactions energy: -299.288 where: short stacking energy: -132.223 Base-Backbone interact. energy: 0.369 local terms energy: -139.994759 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -37.388 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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -415.013086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.013086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.226327 (E_RNA) where: Base-Base interactions energy: -285.251 where: short stacking energy: -125.054 Base-Backbone interact. energy: -0.547 local terms energy: -129.428584 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -417.070730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.070730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.440266 (E_RNA) where: Base-Base interactions energy: -287.285 where: short stacking energy: -131.823 Base-Backbone interact. energy: -1.176 local terms energy: -128.980027 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -37.017 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -393.230958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.230958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.642995 (E_RNA) where: Base-Base interactions energy: -269.971 where: short stacking energy: -120.751 Base-Backbone interact. energy: -1.027 local terms energy: -122.644652 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -36.446 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -395.385423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.385423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.976282 (E_RNA) where: Base-Base interactions energy: -264.507 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.193 local terms energy: -131.276381 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -33.521 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: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -473.313231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.313231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.420878 (E_RNA) where: Base-Base interactions energy: -316.658 where: short stacking energy: -147.299 Base-Backbone interact. energy: -0.781 local terms energy: -155.981563 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -469.034954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.034954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.167151 (E_RNA) where: Base-Base interactions energy: -319.412 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.326 local terms energy: -149.429037 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -470.996971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.996971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.128968 (E_RNA) where: Base-Base interactions energy: -321.413 where: short stacking energy: -148.825 Base-Backbone interact. energy: -0.242 local terms energy: -149.473911 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -432.755270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.755270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.939254 (E_RNA) where: Base-Base interactions energy: -302.234 where: short stacking energy: -129.802 Base-Backbone interact. energy: 0.530 local terms energy: -131.235187 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -30.498 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -447.562001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.562001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.700379 (E_RNA) where: Base-Base interactions energy: -303.110 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.622 local terms energy: -143.968561 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -39.896 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: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -430.120428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.120428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.450814 (E_RNA) where: Base-Base interactions energy: -301.491 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.044 local terms energy: -128.915090 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -37.040 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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -420.871226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.871226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.245254 (E_RNA) where: Base-Base interactions energy: -273.745 where: short stacking energy: -121.241 Base-Backbone interact. energy: -0.197 local terms energy: -147.303445 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -418.348968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.348968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.417675 (E_RNA) where: Base-Base interactions energy: -288.851 where: short stacking energy: -122.718 Base-Backbone interact. energy: -0.308 local terms energy: -129.258828 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -40.272 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: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -388.454638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.454638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.989097 (E_RNA) where: Base-Base interactions energy: -260.306 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.619 local terms energy: -128.064334 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -31.349 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: 78 Temperature: 1.350000 Total energy: -401.004569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.004569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.188659 (E_RNA) where: Base-Base interactions energy: -272.510 where: short stacking energy: -124.406 Base-Backbone interact. energy: -0.323 local terms energy: -128.356013 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -36.386 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: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -481.533257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.533257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.705361 (E_RNA) where: Base-Base interactions energy: -325.296 where: short stacking energy: -149.055 Base-Backbone interact. energy: -1.274 local terms energy: -155.136000 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -468.362441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.362441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.710672 (E_RNA) where: Base-Base interactions energy: -314.836 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.346 local terms energy: -153.528385 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -467.569075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.569075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.648972 (E_RNA) where: Base-Base interactions energy: -309.298 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.500 local terms energy: -157.851374 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -46.855 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -441.989450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.989450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.369013 (E_RNA) where: Base-Base interactions energy: -302.976 where: short stacking energy: -136.751 Base-Backbone interact. energy: -0.020 local terms energy: -139.372972 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -446.280452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.280452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.442163 (E_RNA) where: Base-Base interactions energy: -301.858 where: short stacking energy: -134.668 Base-Backbone interact. energy: -0.139 local terms energy: -144.445495 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -438.887992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.887992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.957192 (E_RNA) where: Base-Base interactions energy: -295.961 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.120 local terms energy: -142.876679 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -414.085603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.085603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.345402 (E_RNA) where: Base-Base interactions energy: -279.944 where: short stacking energy: -128.249 Base-Backbone interact. energy: 0.730 local terms energy: -135.131089 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -37.924 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: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -416.548610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.548610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.560434 (E_RNA) where: Base-Base interactions energy: -277.673 where: short stacking energy: -118.197 Base-Backbone interact. energy: -0.110 local terms energy: -138.777006 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -406.905480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.905480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.013318 (E_RNA) where: Base-Base interactions energy: -286.913 where: short stacking energy: -130.159 Base-Backbone interact. energy: -0.011 local terms energy: -120.089148 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -38.695 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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -396.456353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.456353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.570091 (E_RNA) where: Base-Base interactions energy: -275.134 where: short stacking energy: -112.794 Base-Backbone interact. energy: -0.411 local terms energy: -121.024613 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -35.260 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -475.478683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.478683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.623062 (E_RNA) where: Base-Base interactions energy: -325.751 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.382 local terms energy: -149.490441 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -460.621371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.621371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.795117 (E_RNA) where: Base-Base interactions energy: -316.048 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.175 local terms energy: -144.572221 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -466.736117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.736117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.916068 (E_RNA) where: Base-Base interactions energy: -322.023 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.299 local terms energy: -144.594545 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -438.690033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.690033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.864935 (E_RNA) where: Base-Base interactions energy: -291.223 where: short stacking energy: -127.646 Base-Backbone interact. energy: -0.043 local terms energy: -147.598970 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -37.828 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -436.436571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.436571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.692501 (E_RNA) where: Base-Base interactions energy: -293.290 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.096 local terms energy: -143.306790 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -44.558 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -423.716201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.716201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.999064 (E_RNA) where: Base-Base interactions energy: -285.730 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.775 local terms energy: -137.493207 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -422.611004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.611004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.343668 (E_RNA) where: Base-Base interactions energy: -276.306 where: short stacking energy: -125.944 Base-Backbone interact. energy: -0.603 local terms energy: -146.434640 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -39.938 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: 80 Temperature: 1.250000 Total energy: -422.253099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.253099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.310698 (E_RNA) where: Base-Base interactions energy: -281.564 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.248 local terms energy: -140.498226 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -40.385 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: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -393.397477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.397477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.872594 (E_RNA) where: Base-Base interactions energy: -271.973 where: short stacking energy: -120.278 Base-Backbone interact. energy: -0.362 local terms energy: -121.537287 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -36.314 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: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -385.899560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.899560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.273310 (E_RNA) where: Base-Base interactions energy: -268.839 where: short stacking energy: -115.172 Base-Backbone interact. energy: 1.883 local terms energy: -119.317500 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -28.744 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -474.824821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.824821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.974739 (E_RNA) where: Base-Base interactions energy: -314.199 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.671 local terms energy: -160.104407 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -463.912231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.912231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.263057 (E_RNA) where: Base-Base interactions energy: -312.221 where: short stacking energy: -142.247 Base-Backbone interact. energy: -0.037 local terms energy: -152.004260 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -37.687 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: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -469.372820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.372820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.616479 (E_RNA) where: Base-Base interactions energy: -311.764 where: short stacking energy: -151.618 Base-Backbone interact. energy: -1.482 local terms energy: -156.370620 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -452.473373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.473373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.871832 (E_RNA) where: Base-Base interactions energy: -298.121 where: short stacking energy: -132.619 Base-Backbone interact. energy: -0.760 local terms energy: -153.991379 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -432.513729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.513729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.685515 (E_RNA) where: Base-Base interactions energy: -284.729 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.075 local terms energy: -147.881793 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -40.866 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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -424.890432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.890432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.418088 (E_RNA) where: Base-Base interactions energy: -287.594 where: short stacking energy: -133.461 Base-Backbone interact. energy: -0.004 local terms energy: -137.820402 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -41.441 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: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -409.374359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.374359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.799518 (E_RNA) where: Base-Base interactions energy: -275.324 where: short stacking energy: -118.655 Base-Backbone interact. energy: -0.092 local terms energy: -134.384058 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -39.995 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: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -409.539764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.539764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.836870 (E_RNA) where: Base-Base interactions energy: -275.465 where: short stacking energy: -116.537 Base-Backbone interact. energy: 0.429 local terms energy: -134.801288 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -33.780 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: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -382.689774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.689774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.809520 (E_RNA) where: Base-Base interactions energy: -253.250 where: short stacking energy: -104.381 Base-Backbone interact. energy: 0.590 local terms energy: -130.148985 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -26.525 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: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -374.221001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.221001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.879183 (E_RNA) where: Base-Base interactions energy: -248.791 where: short stacking energy: -104.430 Base-Backbone interact. energy: -0.166 local terms energy: -125.922464 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -465.510211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.510211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.697239 (E_RNA) where: Base-Base interactions energy: -314.661 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.232 local terms energy: -150.803568 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -39.300 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: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -474.513997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.513997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.718071 (E_RNA) where: Base-Base interactions energy: -321.880 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.007 local terms energy: -152.830944 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -43.955 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: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -467.733090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.733090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.905236 (E_RNA) where: Base-Base interactions energy: -319.021 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.817 local terms energy: -148.067238 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -40.836 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -446.718859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.718859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.823101 (E_RNA) where: Base-Base interactions energy: -294.250 where: short stacking energy: -134.631 Base-Backbone interact. energy: -0.222 local terms energy: -152.350615 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -446.444185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.444185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.653312 (E_RNA) where: Base-Base interactions energy: -303.746 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.745 local terms energy: -142.161756 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -44.546 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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -434.710960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.710960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.259167 (E_RNA) where: Base-Base interactions energy: -295.296 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.225 local terms energy: -139.738401 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -413.201125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.201125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.470207 (E_RNA) where: Base-Base interactions energy: -290.632 where: short stacking energy: -123.952 Base-Backbone interact. energy: -0.373 local terms energy: -123.465397 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -406.396120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.396120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.516193 (E_RNA) where: Base-Base interactions energy: -283.076 where: short stacking energy: -119.473 Base-Backbone interact. energy: -0.322 local terms energy: -123.117902 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -33.061 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: 82 Temperature: 1.300000 Total energy: -395.400512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.400512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.537656 (E_RNA) where: Base-Base interactions energy: -272.476 where: short stacking energy: -124.254 Base-Backbone interact. energy: -0.339 local terms energy: -122.722993 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -37.033 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: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -379.148927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.148927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.389905 (E_RNA) where: Base-Base interactions energy: -254.332 where: short stacking energy: -102.356 Base-Backbone interact. energy: -0.068 local terms energy: -124.989070 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -31.858 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -478.124212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.124212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.338807 (E_RNA) where: Base-Base interactions energy: -316.952 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.016 local terms energy: -161.371048 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -469.732447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.732447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.933820 (E_RNA) where: Base-Base interactions energy: -318.704 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.013 local terms energy: -151.216274 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -462.018174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.018174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.081105 (E_RNA) where: Base-Base interactions energy: -308.608 where: short stacking energy: -138.021 Base-Backbone interact. energy: -0.926 local terms energy: -152.547028 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -434.329359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.329359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.426599 (E_RNA) where: Base-Base interactions energy: -304.780 where: short stacking energy: -135.919 Base-Backbone interact. energy: 1.816 local terms energy: -131.462268 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -37.924 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: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -454.314064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.314064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.642166 (E_RNA) where: Base-Base interactions energy: -306.312 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.224 local terms energy: -148.106270 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -42.939 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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -420.919153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.919153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.101912 (E_RNA) where: Base-Base interactions energy: -289.169 where: short stacking energy: -123.446 Base-Backbone interact. energy: -0.080 local terms energy: -131.852139 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -35.052 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: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -420.040542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.040542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.334536 (E_RNA) where: Base-Base interactions energy: -290.454 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.124 local terms energy: -129.756933 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -41.469 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -411.812865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.812865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.114754 (E_RNA) where: Base-Base interactions energy: -280.942 where: short stacking energy: -125.593 Base-Backbone interact. energy: -0.855 local terms energy: -130.317923 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -381.460729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.460729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.019940 (E_RNA) where: Base-Base interactions energy: -260.161 where: short stacking energy: -109.200 Base-Backbone interact. energy: -0.217 local terms energy: -121.641957 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -34.938 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -387.325545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.325545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.926034 (E_RNA) where: Base-Base interactions energy: -269.960 where: short stacking energy: -110.902 Base-Backbone interact. energy: -0.297 local terms energy: -117.669349 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -31.422 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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -479.198680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.198680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.283948 (E_RNA) where: Base-Base interactions energy: -326.939 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.004 local terms energy: -152.340964 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -474.236669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.236669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.651264 (E_RNA) where: Base-Base interactions energy: -323.628 where: short stacking energy: -153.567 Base-Backbone interact. energy: 0.320 local terms energy: -151.343944 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -43.793 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: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -457.322465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.322465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.467574 (E_RNA) where: Base-Base interactions energy: -312.054 where: short stacking energy: -141.233 Base-Backbone interact. energy: -0.025 local terms energy: -145.388643 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -45.082 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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -449.013458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.013458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.156672 (E_RNA) where: Base-Base interactions energy: -311.759 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.030 local terms energy: -137.367829 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -436.083347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.083347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.382069 (E_RNA) where: Base-Base interactions energy: -292.484 where: short stacking energy: -139.656 Base-Backbone interact. energy: -0.036 local terms energy: -143.862510 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -44.087 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: 84 Temperature: 1.150000 Total energy: -426.331887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.331887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.524867 (E_RNA) where: Base-Base interactions energy: -296.366 where: short stacking energy: -130.734 Base-Backbone interact. energy: -0.012 local terms energy: -130.146614 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -402.121769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.121769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.348215 (E_RNA) where: Base-Base interactions energy: -268.156 where: short stacking energy: -114.845 Base-Backbone interact. energy: -0.207 local terms energy: -133.985243 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -37.279 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: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -416.554604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.554604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.117039 (E_RNA) where: Base-Base interactions energy: -285.064 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.266 local terms energy: -131.787399 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -39.700 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: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -386.440301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.440301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.658922 (E_RNA) where: Base-Base interactions energy: -270.032 where: short stacking energy: -117.875 Base-Backbone interact. energy: -0.192 local terms energy: -116.434972 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -32.865 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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -387.257458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.257458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.604653 (E_RNA) where: Base-Base interactions energy: -265.838 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.142 local terms energy: -121.624845 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -32.494 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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -473.818938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.818938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.831273 (E_RNA) where: Base-Base interactions energy: -318.284 where: short stacking energy: -138.442 Base-Backbone interact. energy: -0.900 local terms energy: -154.647192 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -464.225059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.225059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.546827 (E_RNA) where: Base-Base interactions energy: -308.212 where: short stacking energy: -138.367 Base-Backbone interact. energy: -0.651 local terms energy: -155.683361 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -43.325 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: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -450.758759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.758759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.781621 (E_RNA) where: Base-Base interactions energy: -296.396 where: short stacking energy: -135.742 Base-Backbone interact. energy: -0.384 local terms energy: -154.002015 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -42.170 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: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -461.715223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.715223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.978141 (E_RNA) where: Base-Base interactions energy: -311.814 where: short stacking energy: -141.309 Base-Backbone interact. energy: -1.069 local terms energy: -149.095132 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -43.289 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: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -442.631643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.631643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.691911 (E_RNA) where: Base-Base interactions energy: -303.791 where: short stacking energy: -140.235 Base-Backbone interact. energy: -0.228 local terms energy: -138.672702 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -40.923 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: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -428.140941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.140941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.566178 (E_RNA) where: Base-Base interactions energy: -299.631 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.034 local terms energy: -128.901691 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -40.491 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: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -386.052149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.052149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.245211 (E_RNA) where: Base-Base interactions energy: -262.093 where: short stacking energy: -114.522 Base-Backbone interact. energy: 1.620 local terms energy: -125.772368 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -390.680802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.680802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.822918 (E_RNA) where: Base-Base interactions energy: -268.416 where: short stacking energy: -113.281 Base-Backbone interact. energy: 0.997 local terms energy: -123.403556 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -35.795 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -388.186708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.186708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.577392 (E_RNA) where: Base-Base interactions energy: -262.575 where: short stacking energy: -117.074 Base-Backbone interact. energy: -0.245 local terms energy: -125.757223 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -35.079 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: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -397.874393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.874393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.446482 (E_RNA) where: Base-Base interactions energy: -276.377 where: short stacking energy: -113.768 Base-Backbone interact. energy: 0.211 local terms energy: -122.279975 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -37.934 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: 86 Temperature: 0.900000 Total energy: -477.281846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.281846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.589162 (E_RNA) where: Base-Base interactions energy: -327.493 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.634 local terms energy: -149.461362 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -44.677 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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -462.193115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.193115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.380552 (E_RNA) where: Base-Base interactions energy: -309.814 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.545 local terms energy: -152.022075 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -44.591 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -464.423121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.423121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.441532 (E_RNA) where: Base-Base interactions energy: -308.224 where: short stacking energy: -132.031 Base-Backbone interact. energy: -0.532 local terms energy: -155.686027 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -40.390 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -452.134314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.134314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.389162 (E_RNA) where: Base-Base interactions energy: -308.844 where: short stacking energy: -141.095 Base-Backbone interact. energy: -0.297 local terms energy: -143.247409 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -427.184492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.184492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.536674 (E_RNA) where: Base-Base interactions energy: -293.750 where: short stacking energy: -128.266 Base-Backbone interact. energy: -0.182 local terms energy: -133.604479 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -37.551 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: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -419.846370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.846370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.288396 (E_RNA) where: Base-Base interactions energy: -280.651 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.614 local terms energy: -139.023490 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -36.997 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: 86 Temperature: 1.200000 Total energy: -379.776708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.776708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.851644 (E_RNA) where: Base-Base interactions energy: -262.421 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.139 local terms energy: -117.292462 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -25.769 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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -398.922426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.922426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.141214 (E_RNA) where: Base-Base interactions energy: -273.398 where: short stacking energy: -117.980 Base-Backbone interact. energy: 2.203 local terms energy: -127.945923 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -34.762 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: 86 Temperature: 1.300000 Total energy: -401.147237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.147237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.830630 (E_RNA) where: Base-Base interactions energy: -275.724 where: short stacking energy: -122.425 Base-Backbone interact. energy: -0.571 local terms energy: -125.535501 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -383.723091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.723091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.045576 (E_RNA) where: Base-Base interactions energy: -255.285 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.651 local terms energy: -128.109202 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -33.155 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -480.422967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.422967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.529019 (E_RNA) where: Base-Base interactions energy: -316.499 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.001 local terms energy: -164.029126 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -465.292853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.292853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.329323 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -143.597 Base-Backbone interact. energy: -0.043 local terms energy: -148.544686 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -464.974931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.974931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.103651 (E_RNA) where: Base-Base interactions energy: -321.463 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.006 local terms energy: -143.634210 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -41.884 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -454.493308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.493308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.622367 (E_RNA) where: Base-Base interactions energy: -298.453 where: short stacking energy: -138.987 Base-Backbone interact. energy: -1.325 local terms energy: -154.843857 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -445.630692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.630692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.916689 (E_RNA) where: Base-Base interactions energy: -300.179 where: short stacking energy: -139.226 Base-Backbone interact. energy: -0.005 local terms energy: -145.732660 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -40.257 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: 87 Temperature: 1.150000 Total energy: -441.911041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.911041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.084276 (E_RNA) where: Base-Base interactions energy: -304.660 where: short stacking energy: -133.970 Base-Backbone interact. energy: -0.192 local terms energy: -137.231735 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -39.610 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -369.189239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.189239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.338034 (E_RNA) where: Base-Base interactions energy: -249.838 where: short stacking energy: -99.373 Base-Backbone interact. energy: 0.160 local terms energy: -119.660681 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -22.232 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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -416.363937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.363937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.008455 (E_RNA) where: Base-Base interactions energy: -279.777 where: short stacking energy: -131.461 Base-Backbone interact. energy: -0.055 local terms energy: -137.176257 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -38.862 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: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -399.337442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.337442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.817125 (E_RNA) where: Base-Base interactions energy: -276.887 where: short stacking energy: -114.763 Base-Backbone interact. energy: -0.199 local terms energy: -122.730633 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -376.782047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.782047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.013880 (E_RNA) where: Base-Base interactions energy: -263.459 where: short stacking energy: -116.340 Base-Backbone interact. energy: 0.317 local terms energy: -113.872251 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -33.146 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -475.696795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.696795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.880030 (E_RNA) where: Base-Base interactions energy: -322.364 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.201 local terms energy: -153.314867 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -47.534 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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -469.872379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.872379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.242748 (E_RNA) where: Base-Base interactions energy: -322.884 where: short stacking energy: -146.934 Base-Backbone interact. energy: 0.474 local terms energy: -147.832939 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -41.879 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -468.681883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.681883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.021473 (E_RNA) where: Base-Base interactions energy: -317.515 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.042 local terms energy: -151.464558 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -448.637028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.637028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.109723 (E_RNA) where: Base-Base interactions energy: -302.328 where: short stacking energy: -132.288 Base-Backbone interact. energy: -0.165 local terms energy: -146.616875 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -440.806910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.806910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.015799 (E_RNA) where: Base-Base interactions energy: -304.360 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.103 local terms energy: -136.553366 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -45.540 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: 88 Temperature: 1.150000 Total energy: -424.877955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.877955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.006228 (E_RNA) where: Base-Base interactions energy: -289.944 where: short stacking energy: -124.615 Base-Backbone interact. energy: 0.062 local terms energy: -135.124025 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -36.608 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: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -432.986234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.986234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.348811 (E_RNA) where: Base-Base interactions energy: -296.272 where: short stacking energy: -133.618 Base-Backbone interact. energy: -0.087 local terms energy: -136.989680 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -40.159 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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -400.521103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.521103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.171565 (E_RNA) where: Base-Base interactions energy: -264.417 where: short stacking energy: -120.061 Base-Backbone interact. energy: 1.991 local terms energy: -138.745419 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -33.107 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: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -408.601614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.601614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.133565 (E_RNA) where: Base-Base interactions energy: -274.615 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.330 local terms energy: -134.188345 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -36.630 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -378.029542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.029542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.233383 (E_RNA) where: Base-Base interactions energy: -268.112 where: short stacking energy: -126.125 Base-Backbone interact. energy: -0.019 local terms energy: -110.102840 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -34.618 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -477.916801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.916801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.916801 (E_RNA) where: Base-Base interactions energy: -324.899 where: short stacking energy: -146.669 Base-Backbone interact. energy: -0.004 local terms energy: -153.013630 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -40.817 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -476.953976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.953976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.000179 (E_RNA) where: Base-Base interactions energy: -321.149 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.060 local terms energy: -155.791154 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -45.443 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -450.399407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.399407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.953332 (E_RNA) where: Base-Base interactions energy: -314.996 where: short stacking energy: -140.678 Base-Backbone interact. energy: -0.373 local terms energy: -135.584575 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -42.103 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -455.069334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.069334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.511687 (E_RNA) where: Base-Base interactions energy: -302.904 where: short stacking energy: -141.957 Base-Backbone interact. energy: -0.426 local terms energy: -152.181298 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -41.740 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: 89 Temperature: 1.100000 Total energy: -438.310836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.310836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.644166 (E_RNA) where: Base-Base interactions energy: -295.574 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.068 local terms energy: -143.002279 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -37.540 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -427.218656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.218656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.387027 (E_RNA) where: Base-Base interactions energy: -290.907 where: short stacking energy: -124.283 Base-Backbone interact. energy: -0.294 local terms energy: -136.186750 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -419.203740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.203740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.394404 (E_RNA) where: Base-Base interactions energy: -292.831 where: short stacking energy: -124.762 Base-Backbone interact. energy: -0.199 local terms energy: -126.364570 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -415.374876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.374876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.646262 (E_RNA) where: Base-Base interactions energy: -283.622 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.139 local terms energy: -131.884504 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -34.237 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: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -395.468407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.468407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.068269 (E_RNA) where: Base-Base interactions energy: -269.089 where: short stacking energy: -115.832 Base-Backbone interact. energy: 0.836 local terms energy: -127.815095 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -31.176 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: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -365.560739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.560739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.682705 (E_RNA) where: Base-Base interactions energy: -239.234 where: short stacking energy: -99.054 Base-Backbone interact. energy: -0.800 local terms energy: -125.648314 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -25.339 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: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -477.069436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.069436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.199152 (E_RNA) where: Base-Base interactions energy: -324.365 where: short stacking energy: -149.942 Base-Backbone interact. energy: -1.805 local terms energy: -151.028518 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -477.938025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.938025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.327530 (E_RNA) where: Base-Base interactions energy: -322.051 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.677 local terms energy: -155.600128 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -461.292012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.292012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.405523 (E_RNA) where: Base-Base interactions energy: -313.142 where: short stacking energy: -143.668 Base-Backbone interact. energy: -0.319 local terms energy: -147.945430 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -40.282 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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -457.198824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.198824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.290309 (E_RNA) where: Base-Base interactions energy: -309.681 where: short stacking energy: -138.069 Base-Backbone interact. energy: -1.058 local terms energy: -146.550409 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -37.422 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: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -440.400014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.400014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.535746 (E_RNA) where: Base-Base interactions energy: -301.672 where: short stacking energy: -135.927 Base-Backbone interact. energy: 0.571 local terms energy: -139.434370 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -39.480 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: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -425.983248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.983248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.215834 (E_RNA) where: Base-Base interactions energy: -292.765 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.381 local terms energy: -133.070443 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -40.515 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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -436.077889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.077889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.166886 (E_RNA) where: Base-Base interactions energy: -282.933 where: short stacking energy: -130.671 Base-Backbone interact. energy: -1.187 local terms energy: -152.047305 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -38.846 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -392.248596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.248596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544052 (E_RNA) where: Base-Base interactions energy: -263.224 where: short stacking energy: -105.492 Base-Backbone interact. energy: -0.891 local terms energy: -128.428973 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -32.096 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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -393.444271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.444271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.662746 (E_RNA) where: Base-Base interactions energy: -267.488 where: short stacking energy: -108.234 Base-Backbone interact. energy: -0.171 local terms energy: -126.003519 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -30.786 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: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -383.377141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.377141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.468465 (E_RNA) where: Base-Base interactions energy: -264.733 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.766 local terms energy: -117.969764 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -31.084 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: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -471.882676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.882676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.064986 (E_RNA) where: Base-Base interactions energy: -313.422 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.069 local terms energy: -158.574048 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -46.010 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -475.217959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.217959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.497631 (E_RNA) where: Base-Base interactions energy: -324.709 where: short stacking energy: -150.264 Base-Backbone interact. energy: -1.220 local terms energy: -149.568707 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -46.310 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: 91 Temperature: 1.000000 Total energy: -459.597818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.597818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.789114 (E_RNA) where: Base-Base interactions energy: -320.063 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.205 local terms energy: -139.521406 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -450.399735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.399735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.522453 (E_RNA) where: Base-Base interactions energy: -302.343 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.697 local terms energy: -147.482535 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -42.858 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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -435.257154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.257154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.470268 (E_RNA) where: Base-Base interactions energy: -298.595 where: short stacking energy: -129.597 Base-Backbone interact. energy: -0.081 local terms energy: -136.794035 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -423.862661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.862661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.981924 (E_RNA) where: Base-Base interactions energy: -287.795 where: short stacking energy: -130.056 Base-Backbone interact. energy: 2.730 local terms energy: -138.916972 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -40.985 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: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -423.934704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.934704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.499466 (E_RNA) where: Base-Base interactions energy: -282.207 where: short stacking energy: -124.270 Base-Backbone interact. energy: -0.054 local terms energy: -142.237817 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -35.902 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: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -407.395185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.395185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.768784 (E_RNA) where: Base-Base interactions energy: -285.228 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.751 local terms energy: -121.790695 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -371.949282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.949282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.394630 (E_RNA) where: Base-Base interactions energy: -256.504 where: short stacking energy: -104.506 Base-Backbone interact. energy: -0.018 local terms energy: -115.873210 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -377.070219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.070219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.398028 (E_RNA) where: Base-Base interactions energy: -250.596 where: short stacking energy: -109.422 Base-Backbone interact. energy: -0.003 local terms energy: -126.799462 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -31.153 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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -487.474703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.474703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.594120 (E_RNA) where: Base-Base interactions energy: -323.617 where: short stacking energy: -155.137 Base-Backbone interact. energy: 0.244 local terms energy: -164.221559 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -468.234430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.234430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.549730 (E_RNA) where: Base-Base interactions energy: -323.790 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.236 local terms energy: -144.523433 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -472.731916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.731916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.760204 (E_RNA) where: Base-Base interactions energy: -309.524 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.008 local terms energy: -163.228771 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -441.198934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.198934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.243421 (E_RNA) where: Base-Base interactions energy: -298.660 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.687 local terms energy: -141.896582 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -39.220 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -443.032470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.032470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.323010 (E_RNA) where: Base-Base interactions energy: -293.132 where: short stacking energy: -128.731 Base-Backbone interact. energy: -0.000 local terms energy: -150.190977 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -420.575914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.575914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.011563 (E_RNA) where: Base-Base interactions energy: -283.037 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.114 local terms energy: -137.860652 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -419.681242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.681242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.717655 (E_RNA) where: Base-Base interactions energy: -290.154 where: short stacking energy: -124.634 Base-Backbone interact. energy: 0.318 local terms energy: -129.882073 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -405.566271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.566271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.617415 (E_RNA) where: Base-Base interactions energy: -282.076 where: short stacking energy: -128.052 Base-Backbone interact. energy: -0.349 local terms energy: -123.192452 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -34.920 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: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -363.809570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.809570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.374115 (E_RNA) where: Base-Base interactions energy: -240.120 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.835 local terms energy: -123.419594 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -368.412838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.412838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.566615 (E_RNA) where: Base-Base interactions energy: -252.816 where: short stacking energy: -108.956 Base-Backbone interact. energy: -0.506 local terms energy: -115.244343 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -25.824 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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -468.165754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.165754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.310957 (E_RNA) where: Base-Base interactions energy: -315.373 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.097 local terms energy: -152.841451 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -41.781 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -471.982451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.982451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.111437 (E_RNA) where: Base-Base interactions energy: -329.583 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.004 local terms energy: -142.524575 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -43.616 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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -465.200367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.200367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.466335 (E_RNA) where: Base-Base interactions energy: -309.784 where: short stacking energy: -142.945 Base-Backbone interact. energy: -0.150 local terms energy: -155.532144 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -449.511105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.511105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.734997 (E_RNA) where: Base-Base interactions energy: -305.702 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.175 local terms energy: -143.858112 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -41.760 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -435.635545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.635545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.133697 (E_RNA) where: Base-Base interactions energy: -291.304 where: short stacking energy: -137.662 Base-Backbone interact. energy: -0.138 local terms energy: -144.692306 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -413.129042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.129042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.412043 (E_RNA) where: Base-Base interactions energy: -280.086 where: short stacking energy: -123.912 Base-Backbone interact. energy: -0.328 local terms energy: -132.998319 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -425.652211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.652211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.145202 (E_RNA) where: Base-Base interactions energy: -290.222 where: short stacking energy: -129.095 Base-Backbone interact. energy: -0.500 local terms energy: -135.423129 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -39.657 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: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -414.453418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.453418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.157906 (E_RNA) where: Base-Base interactions energy: -282.634 where: short stacking energy: -134.467 Base-Backbone interact. energy: -0.034 local terms energy: -132.489416 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -401.724714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.724714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.135571 (E_RNA) where: Base-Base interactions energy: -280.850 where: short stacking energy: -126.387 Base-Backbone interact. energy: -1.135 local terms energy: -120.150190 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -35.630 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -350.781332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.781332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.223037 (E_RNA) where: Base-Base interactions energy: -241.524 where: short stacking energy: -94.871 Base-Backbone interact. energy: -0.584 local terms energy: -109.114392 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -16.498 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -477.991364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.991364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.193731 (E_RNA) where: Base-Base interactions energy: -320.802 where: short stacking energy: -151.166 Base-Backbone interact. energy: -0.351 local terms energy: -157.041600 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -455.816294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.816294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.089984 (E_RNA) where: Base-Base interactions energy: -306.725 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.004 local terms energy: -149.361306 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -43.538 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -460.537659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.537659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.654502 (E_RNA) where: Base-Base interactions energy: -296.544 where: short stacking energy: -137.181 Base-Backbone interact. energy: 0.948 local terms energy: -165.057586 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -446.601442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.601442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.703142 (E_RNA) where: Base-Base interactions energy: -303.150 where: short stacking energy: -135.638 Base-Backbone interact. energy: -0.237 local terms energy: -143.316326 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -40.702 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: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -443.817744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.817744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.936786 (E_RNA) where: Base-Base interactions energy: -299.867 where: short stacking energy: -118.406 Base-Backbone interact. energy: -0.640 local terms energy: -143.429423 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -35.862 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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -430.727893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.727893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.923014 (E_RNA) where: Base-Base interactions energy: -301.451 where: short stacking energy: -129.910 Base-Backbone interact. energy: -0.191 local terms energy: -129.281406 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -40.467 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -423.809610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.809610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.285308 (E_RNA) where: Base-Base interactions energy: -286.509 where: short stacking energy: -129.781 Base-Backbone interact. energy: 0.450 local terms energy: -138.226473 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -39.797 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: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -409.245620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.245620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.704133 (E_RNA) where: Base-Base interactions energy: -274.680 where: short stacking energy: -119.409 Base-Backbone interact. energy: -0.018 local terms energy: -135.005571 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -36.777 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: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -383.471847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.471847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.764084 (E_RNA) where: Base-Base interactions energy: -270.639 where: short stacking energy: -118.052 Base-Backbone interact. energy: -1.322 local terms energy: -111.802894 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -32.133 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -370.747703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.747703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.974455 (E_RNA) where: Base-Base interactions energy: -255.116 where: short stacking energy: -100.897 Base-Backbone interact. energy: 1.496 local terms energy: -117.354630 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -25.616 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: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -469.959713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.959713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.074647 (E_RNA) where: Base-Base interactions energy: -320.187 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.270 local terms energy: -149.618287 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -476.644906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.644906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.664710 (E_RNA) where: Base-Base interactions energy: -317.200 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.314 local terms energy: -159.150660 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -43.199 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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -449.353135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.353135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.602853 (E_RNA) where: Base-Base interactions energy: -305.808 where: short stacking energy: -143.827 Base-Backbone interact. energy: -1.550 local terms energy: -142.245057 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -37.433 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: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -449.506528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.506528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.822749 (E_RNA) where: Base-Base interactions energy: -306.935 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.749 local terms energy: -142.138338 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -40.676 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: 95 Temperature: 1.100000 Total energy: -445.541669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.541669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.804635 (E_RNA) where: Base-Base interactions energy: -299.252 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.029 local terms energy: -146.523434 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -43.324 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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -446.248271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.248271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.473341 (E_RNA) where: Base-Base interactions energy: -299.813 where: short stacking energy: -135.272 Base-Backbone interact. energy: -0.008 local terms energy: -146.652768 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -43.261 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -429.686175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.686175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.796259 (E_RNA) where: Base-Base interactions energy: -293.300 where: short stacking energy: -130.128 Base-Backbone interact. energy: -0.647 local terms energy: -135.848801 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -40.902 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: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -404.070961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.070961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.831856 (E_RNA) where: Base-Base interactions energy: -269.770 where: short stacking energy: -113.852 Base-Backbone interact. energy: -0.779 local terms energy: -134.283098 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -372.782016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.782016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.823316 (E_RNA) where: Base-Base interactions energy: -252.220 where: short stacking energy: -104.175 Base-Backbone interact. energy: -1.904 local terms energy: -119.699421 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -27.934 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -353.098038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.098038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.417764 (E_RNA) where: Base-Base interactions energy: -244.189 where: short stacking energy: -105.390 Base-Backbone interact. energy: -0.188 local terms energy: -109.040964 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -22.279 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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -481.621434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.621434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.907452 (E_RNA) where: Base-Base interactions energy: -312.950 where: short stacking energy: -143.511 Base-Backbone interact. energy: -0.319 local terms energy: -168.637793 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -471.131878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.131878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.410549 (E_RNA) where: Base-Base interactions energy: -318.002 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.254 local terms energy: -153.154146 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -43.635 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: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -459.245352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.245352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.368208 (E_RNA) where: Base-Base interactions energy: -304.385 where: short stacking energy: -140.761 Base-Backbone interact. energy: -0.667 local terms energy: -154.316069 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -461.700407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.700407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.766180 (E_RNA) where: Base-Base interactions energy: -311.913 where: short stacking energy: -142.368 Base-Backbone interact. energy: 0.053 local terms energy: -149.905830 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -441.637281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.637281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.797611 (E_RNA) where: Base-Base interactions energy: -299.457 where: short stacking energy: -135.256 Base-Backbone interact. energy: -0.102 local terms energy: -142.238857 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -40.834 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: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -443.368494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.368494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.458677 (E_RNA) where: Base-Base interactions energy: -298.545 where: short stacking energy: -132.222 Base-Backbone interact. energy: 0.100 local terms energy: -145.013591 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -40.197 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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -433.438536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.438536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.621016 (E_RNA) where: Base-Base interactions energy: -297.453 where: short stacking energy: -133.107 Base-Backbone interact. energy: -0.117 local terms energy: -136.050832 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -38.919 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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -384.747306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.747306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.947665 (E_RNA) where: Base-Base interactions energy: -273.005 where: short stacking energy: -111.131 Base-Backbone interact. energy: -0.167 local terms energy: -111.775155 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -30.459 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: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -385.000591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.000591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.433738 (E_RNA) where: Base-Base interactions energy: -269.074 where: short stacking energy: -104.533 Base-Backbone interact. energy: -0.170 local terms energy: -116.189044 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -24.985 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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -367.417079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.417079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.540301 (E_RNA) where: Base-Base interactions energy: -245.074 where: short stacking energy: -105.452 Base-Backbone interact. energy: -0.990 local terms energy: -121.476580 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -30.595 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: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -466.605583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.605583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.768656 (E_RNA) where: Base-Base interactions energy: -309.901 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.623 local terms energy: -156.245173 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -462.090609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.090609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.256499 (E_RNA) where: Base-Base interactions energy: -308.711 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.476 local terms energy: -153.069780 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -473.469817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.469817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.485571 (E_RNA) where: Base-Base interactions energy: -319.383 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.006 local terms energy: -154.096864 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -449.791714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.791714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.038542 (E_RNA) where: Base-Base interactions energy: -304.980 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.114 local terms energy: -144.944690 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -433.329967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.329967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.430414 (E_RNA) where: Base-Base interactions energy: -291.644 where: short stacking energy: -128.806 Base-Backbone interact. energy: -0.008 local terms energy: -141.778461 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -433.658558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.658558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.457688 (E_RNA) where: Base-Base interactions energy: -295.847 where: short stacking energy: -125.351 Base-Backbone interact. energy: -0.975 local terms energy: -137.634974 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -425.588074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.588074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.816836 (E_RNA) where: Base-Base interactions energy: -281.765 where: short stacking energy: -135.872 Base-Backbone interact. energy: -0.435 local terms energy: -143.617471 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -37.170 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -373.406420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.406420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.691739 (E_RNA) where: Base-Base interactions energy: -249.581 where: short stacking energy: -106.059 Base-Backbone interact. energy: -0.329 local terms energy: -123.781859 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -28.291 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -413.372947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.372947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.499707 (E_RNA) where: Base-Base interactions energy: -288.527 where: short stacking energy: -120.302 Base-Backbone interact. energy: 0.099 local terms energy: -125.071775 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -33.712 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -378.409875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.409875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.670278 (E_RNA) where: Base-Base interactions energy: -244.933 where: short stacking energy: -98.690 Base-Backbone interact. energy: 0.730 local terms energy: -134.466973 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -35.209 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: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -474.884809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.884809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.033686 (E_RNA) where: Base-Base interactions energy: -317.156 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.102 local terms energy: -157.775981 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -44.511 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: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -470.773963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.773963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.015072 (E_RNA) where: Base-Base interactions energy: -315.749 where: short stacking energy: -144.451 Base-Backbone interact. energy: -1.847 local terms energy: -153.419756 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -480.038009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.038009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.450041 (E_RNA) where: Base-Base interactions energy: -316.084 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.004 local terms energy: -164.361775 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.001 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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -446.201180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.201180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.402903 (E_RNA) where: Base-Base interactions energy: -299.926 where: short stacking energy: -134.660 Base-Backbone interact. energy: -0.488 local terms energy: -145.988840 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -437.420951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.420951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.864638 (E_RNA) where: Base-Base interactions energy: -314.700 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.856 local terms energy: -122.308470 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -34.177 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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -426.900470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.900470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.521344 (E_RNA) where: Base-Base interactions energy: -277.459 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.257 local terms energy: -149.805486 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -44.325 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -415.569704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.569704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.814380 (E_RNA) where: Base-Base interactions energy: -287.369 where: short stacking energy: -128.987 Base-Backbone interact. energy: -1.326 local terms energy: -127.120331 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -371.512772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.512772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.754223 (E_RNA) where: Base-Base interactions energy: -252.204 where: short stacking energy: -108.007 Base-Backbone interact. energy: 0.397 local terms energy: -119.947406 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -22.518 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: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -405.021329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.021329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.251627 (E_RNA) where: Base-Base interactions energy: -280.545 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.429 local terms energy: -124.277811 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -28.335 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: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -356.251751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.251751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.608719 (E_RNA) where: Base-Base interactions energy: -242.824 where: short stacking energy: -104.082 Base-Backbone interact. energy: -0.108 local terms energy: -113.675859 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -23.171 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: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -473.741443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.741443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.886092 (E_RNA) where: Base-Base interactions energy: -318.708 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.002 local terms energy: -155.176219 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -468.632673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.632673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.738845 (E_RNA) where: Base-Base interactions energy: -317.875 where: short stacking energy: -144.268 Base-Backbone interact. energy: -0.441 local terms energy: -150.422650 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -457.873015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.873015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.453404 (E_RNA) where: Base-Base interactions energy: -306.944 where: short stacking energy: -137.846 Base-Backbone interact. energy: -0.619 local terms energy: -150.889907 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -39.297 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: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -453.528318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.528318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.838883 (E_RNA) where: Base-Base interactions energy: -303.125 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.278 local terms energy: -150.436001 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -445.254447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.254447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.366451 (E_RNA) where: Base-Base interactions energy: -306.557 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.018 local terms energy: -138.792098 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -40.676 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -426.059595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.059595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.304798 (E_RNA) where: Base-Base interactions energy: -294.852 where: short stacking energy: -131.812 Base-Backbone interact. energy: -0.222 local terms energy: -131.230624 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -35.217 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: 99 Temperature: 1.200000 Total energy: -432.585906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.585906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.871171 (E_RNA) where: Base-Base interactions energy: -289.727 where: short stacking energy: -128.402 Base-Backbone interact. energy: -0.389 local terms energy: -142.755481 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.386 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: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -394.430095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.430095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.643991 (E_RNA) where: Base-Base interactions energy: -266.695 where: short stacking energy: -103.130 Base-Backbone interact. energy: -0.544 local terms energy: -127.405097 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -363.405574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.405574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.773095 (E_RNA) where: Base-Base interactions energy: -250.301 where: short stacking energy: -104.316 Base-Backbone interact. energy: -0.073 local terms energy: -113.399067 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -23.690 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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -371.511210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.511210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.977295 (E_RNA) where: Base-Base interactions energy: -252.747 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.227 local terms energy: -119.003565 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -22.710 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: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -472.144003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.144003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.254088 (E_RNA) where: Base-Base interactions energy: -315.334 where: short stacking energy: -151.617 Base-Backbone interact. energy: 0.918 local terms energy: -157.838057 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -485.063769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.063769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.315495 (E_RNA) where: Base-Base interactions energy: -328.354 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.220 local terms energy: -156.741260 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -453.344452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.344452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.689466 (E_RNA) where: Base-Base interactions energy: -315.235 where: short stacking energy: -145.413 Base-Backbone interact. energy: -0.158 local terms energy: -138.296998 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -462.015924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.015924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.408797 (E_RNA) where: Base-Base interactions energy: -314.558 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.152 local terms energy: -147.699106 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -42.979 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -433.059376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.059376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.152293 (E_RNA) where: Base-Base interactions energy: -302.359 where: short stacking energy: -128.463 Base-Backbone interact. energy: -0.589 local terms energy: -130.204422 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -38.017 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -436.168898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.168898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.541232 (E_RNA) where: Base-Base interactions energy: -304.073 where: short stacking energy: -136.251 Base-Backbone interact. energy: -1.018 local terms energy: -131.450128 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -408.529787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.529787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.651754 (E_RNA) where: Base-Base interactions energy: -287.882 where: short stacking energy: -120.319 Base-Backbone interact. energy: -0.336 local terms energy: -120.434021 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -413.567254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.567254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.865899 (E_RNA) where: Base-Base interactions energy: -280.318 where: short stacking energy: -117.412 Base-Backbone interact. energy: -0.561 local terms energy: -132.987210 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -37.644 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: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -378.446843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.446843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.719633 (E_RNA) where: Base-Base interactions energy: -261.790 where: short stacking energy: -112.841 Base-Backbone interact. energy: -0.091 local terms energy: -116.839061 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -23.526 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -367.798395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.798395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.919685 (E_RNA) where: Base-Base interactions energy: -254.385 where: short stacking energy: -111.319 Base-Backbone interact. energy: -0.312 local terms energy: -113.222999 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -32.038 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: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -469.293920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.293920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.370075 (E_RNA) where: Base-Base interactions energy: -312.638 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.658 local terms energy: -156.074113 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -455.720562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.720562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.976365 (E_RNA) where: Base-Base interactions energy: -295.378 where: short stacking energy: -135.885 Base-Backbone interact. energy: -0.595 local terms energy: -160.003591 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -38.016 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -454.682488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.682488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.113711 (E_RNA) where: Base-Base interactions energy: -308.788 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.029 local terms energy: -146.297046 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -46.607 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -445.566329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.566329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.567940 (E_RNA) where: Base-Base interactions energy: -301.762 where: short stacking energy: -135.072 Base-Backbone interact. energy: -1.290 local terms energy: -142.516735 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -36.123 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: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -452.861886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.861886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.085026 (E_RNA) where: Base-Base interactions energy: -313.338 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.229 local terms energy: -139.518033 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -436.470102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.470102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.677902 (E_RNA) where: Base-Base interactions energy: -297.617 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.284 local terms energy: -138.776252 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -39.480 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -406.716434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.716434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.937053 (E_RNA) where: Base-Base interactions energy: -274.527 where: short stacking energy: -116.090 Base-Backbone interact. energy: 0.699 local terms energy: -133.108677 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -32.607 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: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -375.417125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.417125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.844461 (E_RNA) where: Base-Base interactions energy: -255.046 where: short stacking energy: -113.737 Base-Backbone interact. energy: -0.242 local terms energy: -120.555700 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -396.049513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.049513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.364268 (E_RNA) where: Base-Base interactions energy: -268.442 where: short stacking energy: -104.167 Base-Backbone interact. energy: -0.522 local terms energy: -127.399866 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -29.340 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -362.043731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.043731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.311739 (E_RNA) where: Base-Base interactions energy: -249.499 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.441 local terms energy: -112.372461 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -23.848 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: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -477.774837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.774837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.862725 (E_RNA) where: Base-Base interactions energy: -325.146 where: short stacking energy: -157.923 Base-Backbone interact. energy: 0.376 local terms energy: -153.092431 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -40.465 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -466.867356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.867356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.943185 (E_RNA) where: Base-Base interactions energy: -318.051 where: short stacking energy: -140.683 Base-Backbone interact. energy: 0.148 local terms energy: -149.040831 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -455.707731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.707731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.052643 (E_RNA) where: Base-Base interactions energy: -314.764 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.170 local terms energy: -141.118322 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -444.851646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.851646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.055906 (E_RNA) where: Base-Base interactions energy: -309.430 where: short stacking energy: -144.517 Base-Backbone interact. energy: 1.084 local terms energy: -136.709921 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -38.042 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -444.610134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.610134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.752329 (E_RNA) where: Base-Base interactions energy: -299.309 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.125 local terms energy: -145.318928 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -42.698 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: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -450.163492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.163492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.649245 (E_RNA) where: Base-Base interactions energy: -297.902 where: short stacking energy: -139.733 Base-Backbone interact. energy: 0.920 local terms energy: -153.667233 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -42.224 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -415.729566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.729566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.132931 (E_RNA) where: Base-Base interactions energy: -281.451 where: short stacking energy: -120.646 Base-Backbone interact. energy: -0.298 local terms energy: -134.383928 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -36.170 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -378.477324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.477324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.180803 (E_RNA) where: Base-Base interactions energy: -253.806 where: short stacking energy: -104.635 Base-Backbone interact. energy: -1.171 local terms energy: -124.203182 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -29.853 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: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -388.287024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.287024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.334445 (E_RNA) where: Base-Base interactions energy: -264.894 where: short stacking energy: -104.693 Base-Backbone interact. energy: -0.282 local terms energy: -125.158757 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -387.101455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.101455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.431621 (E_RNA) where: Base-Base interactions energy: -260.225 where: short stacking energy: -114.436 Base-Backbone interact. energy: 0.123 local terms energy: -127.328987 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -471.228470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.228470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.328186 (E_RNA) where: Base-Base interactions energy: -327.646 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.095 local terms energy: -143.586840 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -477.807907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.807907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.058647 (E_RNA) where: Base-Base interactions energy: -319.416 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.021 local terms energy: -158.621931 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -468.718377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.718377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.094476 (E_RNA) where: Base-Base interactions energy: -309.592 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.070 local terms energy: -159.432633 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -43.310 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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -460.735069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.735069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.055131 (E_RNA) where: Base-Base interactions energy: -311.952 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.214 local terms energy: -148.889030 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -442.666534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.666534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.775536 (E_RNA) where: Base-Base interactions energy: -300.911 where: short stacking energy: -137.120 Base-Backbone interact. energy: -0.174 local terms energy: -141.690805 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -429.681069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.681069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.819877 (E_RNA) where: Base-Base interactions energy: -297.807 where: short stacking energy: -125.120 Base-Backbone interact. energy: -0.173 local terms energy: -131.839765 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -35.656 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: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -442.078950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.078950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.398858 (E_RNA) where: Base-Base interactions energy: -295.249 where: short stacking energy: -139.364 Base-Backbone interact. energy: -0.005 local terms energy: -147.144381 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -43.992 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: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -385.560575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.560575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.880553 (E_RNA) where: Base-Base interactions energy: -267.856 where: short stacking energy: -118.024 Base-Backbone interact. energy: -0.483 local terms energy: -117.541574 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -28.008 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: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -384.641284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.641284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.247030 (E_RNA) where: Base-Base interactions energy: -273.845 where: short stacking energy: -114.877 Base-Backbone interact. energy: -0.877 local terms energy: -110.525184 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -29.970 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: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -358.011939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.011939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.348891 (E_RNA) where: Base-Base interactions energy: -250.981 where: short stacking energy: -115.545 Base-Backbone interact. energy: -0.114 local terms energy: -107.254480 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -11.321 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -32.503 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -477.200540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.200540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.593300 (E_RNA) where: Base-Base interactions energy: -321.866 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.500 local terms energy: -155.227659 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -43.965 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: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -460.896398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.896398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.988847 (E_RNA) where: Base-Base interactions energy: -314.333 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.529 local terms energy: -146.127601 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -38.370 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -445.147581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.147581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.434465 (E_RNA) where: Base-Base interactions energy: -310.507 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.158 local terms energy: -134.769421 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -44.223 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: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -454.675056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.675056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.967777 (E_RNA) where: Base-Base interactions energy: -311.685 where: short stacking energy: -134.262 Base-Backbone interact. energy: 0.714 local terms energy: -143.997234 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -38.326 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -435.795517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.795517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.812884 (E_RNA) where: Base-Base interactions energy: -307.251 where: short stacking energy: -144.257 Base-Backbone interact. energy: -0.010 local terms energy: -128.552067 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.017 (S_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: 104 Temperature: 1.150000 Total energy: -427.359711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.359711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.527087 (E_RNA) where: Base-Base interactions energy: -293.800 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.688 local terms energy: -133.039753 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -40.083 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: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -407.969980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.969980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.268382 (E_RNA) where: Base-Base interactions energy: -276.830 where: short stacking energy: -117.836 Base-Backbone interact. energy: 0.453 local terms energy: -131.891982 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -34.947 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -403.027409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.027409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.522015 (E_RNA) where: Base-Base interactions energy: -273.938 where: short stacking energy: -118.302 Base-Backbone interact. energy: -0.303 local terms energy: -129.281030 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -32.908 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: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -391.374176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.374176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.774088 (E_RNA) where: Base-Base interactions energy: -262.609 where: short stacking energy: -111.723 Base-Backbone interact. energy: 0.857 local terms energy: -130.022075 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -30.494 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -363.819299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.819299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.285828 (E_RNA) where: Base-Base interactions energy: -243.396 where: short stacking energy: -112.747 Base-Backbone interact. energy: -0.469 local terms energy: -120.420179 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -28.134 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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -477.541078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.541078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.192002 (E_RNA) where: Base-Base interactions energy: -312.481 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.338 local terms energy: -165.373136 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -45.034 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: 105 Temperature: 0.950000 Total energy: -475.470503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.470503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.658667 (E_RNA) where: Base-Base interactions energy: -323.686 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.011 local terms energy: -151.960796 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -463.636730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.636730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.714360 (E_RNA) where: Base-Base interactions energy: -317.127 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.327 local terms energy: -146.260430 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -43.581 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -440.281067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.281067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.734753 (E_RNA) where: Base-Base interactions energy: -303.215 where: short stacking energy: -133.638 Base-Backbone interact. energy: -0.022 local terms energy: -137.497669 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -38.555 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: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -471.975548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.975548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.087305 (E_RNA) where: Base-Base interactions energy: -315.343 where: short stacking energy: -152.458 Base-Backbone interact. energy: 0.226 local terms energy: -156.970849 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -44.481 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: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -433.533723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.533723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.788853 (E_RNA) where: Base-Base interactions energy: -292.342 where: short stacking energy: -126.414 Base-Backbone interact. energy: -0.007 local terms energy: -141.439362 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -42.081 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: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -412.698281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.698281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.783714 (E_RNA) where: Base-Base interactions energy: -282.484 where: short stacking energy: -118.489 Base-Backbone interact. energy: -0.485 local terms energy: -129.814746 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -32.958 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: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -399.604663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.604663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.372029 (E_RNA) where: Base-Base interactions energy: -270.815 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.384 local terms energy: -129.173263 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -33.048 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -380.328482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.328482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.580763 (E_RNA) where: Base-Base interactions energy: -268.288 where: short stacking energy: -112.110 Base-Backbone interact. energy: 0.922 local terms energy: -113.214693 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -30.961 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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -387.560876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.560876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.485033 (E_RNA) where: Base-Base interactions energy: -264.725 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.093 local terms energy: -123.666648 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -473.902675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.902675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.919924 (E_RNA) where: Base-Base interactions energy: -318.773 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.452 local terms energy: -154.694534 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.017 (S_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: 106 Temperature: 0.950000 Total energy: -465.852537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.852537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.852537 (E_RNA) where: Base-Base interactions energy: -314.451 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.094 local terms energy: -151.307296 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -42.752 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: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -462.674765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.674765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.806615 (E_RNA) where: Base-Base interactions energy: -312.858 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.477 local terms energy: -149.471082 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -445.394929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.394929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.701591 (E_RNA) where: Base-Base interactions energy: -301.097 where: short stacking energy: -138.112 Base-Backbone interact. energy: -0.002 local terms energy: -144.602371 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -42.928 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: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -452.286649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.286649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.605943 (E_RNA) where: Base-Base interactions energy: -306.610 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.052 local terms energy: -145.944289 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -44.285 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: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -426.425447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.425447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.109602 (E_RNA) where: Base-Base interactions energy: -292.402 where: short stacking energy: -135.060 Base-Backbone interact. energy: 0.546 local terms energy: -135.253789 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -404.135492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.135492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.965826 (E_RNA) where: Base-Base interactions energy: -278.129 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.304 local terms energy: -127.532873 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -32.627 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: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -412.144885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.144885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.436085 (E_RNA) where: Base-Base interactions energy: -272.514 where: short stacking energy: -122.040 Base-Backbone interact. energy: -0.425 local terms energy: -139.497235 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -33.742 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -388.370704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.370704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.530279 (E_RNA) where: Base-Base interactions energy: -277.330 where: short stacking energy: -111.818 Base-Backbone interact. energy: 0.915 local terms energy: -112.115153 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -30.484 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: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -374.602074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.602074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.658220 (E_RNA) where: Base-Base interactions energy: -266.431 where: short stacking energy: -111.201 Base-Backbone interact. energy: -0.184 local terms energy: -108.043604 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -27.492 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -473.599736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.599736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.677336 (E_RNA) where: Base-Base interactions energy: -314.476 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.004 local terms energy: -159.197502 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -466.357946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.357946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.846962 (E_RNA) where: Base-Base interactions energy: -320.553 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.597 local terms energy: -145.696522 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -45.424 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -444.377567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.377567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.693502 (E_RNA) where: Base-Base interactions energy: -310.523 where: short stacking energy: -140.725 Base-Backbone interact. energy: 0.636 local terms energy: -134.806259 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -39.617 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: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -444.656803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.656803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.894994 (E_RNA) where: Base-Base interactions energy: -300.059 where: short stacking energy: -135.515 Base-Backbone interact. energy: -0.254 local terms energy: -144.581775 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -430.814986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.814986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.032159 (E_RNA) where: Base-Base interactions energy: -291.603 where: short stacking energy: -131.383 Base-Backbone interact. energy: -0.393 local terms energy: -139.036266 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -41.415 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: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -429.540743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.540743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.001461 (E_RNA) where: Base-Base interactions energy: -298.418 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.132 local terms energy: -131.451741 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -39.562 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: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -423.173602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.173602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.177665 (E_RNA) where: Base-Base interactions energy: -289.994 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.112 local terms energy: -133.071436 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -410.905196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.905196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.001316 (E_RNA) where: Base-Base interactions energy: -287.649 where: short stacking energy: -122.813 Base-Backbone interact. energy: 0.696 local terms energy: -124.048515 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -36.680 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -388.357193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.357193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.485260 (E_RNA) where: Base-Base interactions energy: -263.524 where: short stacking energy: -116.191 Base-Backbone interact. energy: -0.123 local terms energy: -124.837514 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -36.067 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: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -388.690759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.690759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.183632 (E_RNA) where: Base-Base interactions energy: -264.918 where: short stacking energy: -112.015 Base-Backbone interact. energy: -1.090 local terms energy: -123.175985 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -30.337 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -491.475363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.475363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.659662 (E_RNA) where: Base-Base interactions energy: -336.275 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.001 local terms energy: -155.382727 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -48.565 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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -475.778311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.778311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.912379 (E_RNA) where: Base-Base interactions energy: -316.183 where: short stacking energy: -143.335 Base-Backbone interact. energy: -0.066 local terms energy: -159.663152 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -44.383 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: 108 Temperature: 1.000000 Total energy: -451.250849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.250849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.413972 (E_RNA) where: Base-Base interactions energy: -308.035 where: short stacking energy: -139.051 Base-Backbone interact. energy: -0.118 local terms energy: -143.261311 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -41.393 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -449.269712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.269712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.719165 (E_RNA) where: Base-Base interactions energy: -304.111 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.155 local terms energy: -145.452316 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -42.832 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -430.870973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.870973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.898216 (E_RNA) where: Base-Base interactions energy: -285.486 where: short stacking energy: -123.528 Base-Backbone interact. energy: -0.204 local terms energy: -145.207595 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -410.317529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.317529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.185265 (E_RNA) where: Base-Base interactions energy: -282.357 where: short stacking energy: -125.926 Base-Backbone interact. energy: -1.013 local terms energy: -127.816116 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -35.235 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: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -414.393586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.393586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.643273 (E_RNA) where: Base-Base interactions energy: -274.657 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.085 local terms energy: -139.901161 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -422.520601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.520601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.707778 (E_RNA) where: Base-Base interactions energy: -275.030 where: short stacking energy: -114.328 Base-Backbone interact. energy: 0.865 local terms energy: -148.542050 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -34.493 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: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -376.207011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.207011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.545486 (E_RNA) where: Base-Base interactions energy: -260.515 where: short stacking energy: -105.611 Base-Backbone interact. energy: -0.133 local terms energy: -115.897485 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -378.895682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.895682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.124757 (E_RNA) where: Base-Base interactions energy: -253.140 where: short stacking energy: -106.479 Base-Backbone interact. energy: 1.515 local terms energy: -127.499390 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -34.325 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: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -482.465097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.465097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.592206 (E_RNA) where: Base-Base interactions energy: -323.895 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.695927 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -468.881344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.881344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.057874 (E_RNA) where: Base-Base interactions energy: -316.806 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.302 local terms energy: -151.950671 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -464.071092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.071092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.087387 (E_RNA) where: Base-Base interactions energy: -314.451 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.177 local terms energy: -149.459280 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -446.361783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.361783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.857250 (E_RNA) where: Base-Base interactions energy: -300.823 where: short stacking energy: -137.826 Base-Backbone interact. energy: -0.263 local terms energy: -145.771350 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -443.616382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.616382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.976453 (E_RNA) where: Base-Base interactions energy: -292.642 where: short stacking energy: -136.599 Base-Backbone interact. energy: -0.014 local terms energy: -151.320719 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -430.666208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.666208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.077421 (E_RNA) where: Base-Base interactions energy: -295.567 where: short stacking energy: -130.005 Base-Backbone interact. energy: -0.973 local terms energy: -134.537511 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -387.750712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.750712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.084210 (E_RNA) where: Base-Base interactions energy: -254.681 where: short stacking energy: -112.631 Base-Backbone interact. energy: -0.794 local terms energy: -132.609112 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -429.204248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.204248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.481438 (E_RNA) where: Base-Base interactions energy: -301.997 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.124 local terms energy: -127.360457 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -395.575200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.575200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.775689 (E_RNA) where: Base-Base interactions energy: -275.550 where: short stacking energy: -113.158 Base-Backbone interact. energy: 0.369 local terms energy: -120.594350 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -28.646 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: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -392.910497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.910497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.176764 (E_RNA) where: Base-Base interactions energy: -257.969 where: short stacking energy: -114.931 Base-Backbone interact. energy: -0.415 local terms energy: -134.792732 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -34.325 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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -486.181732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.181732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.439422 (E_RNA) where: Base-Base interactions energy: -324.442 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.539 local terms energy: -161.457988 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -42.900 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: 110 Temperature: 0.950000 Total energy: -470.388649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.388649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.451248 (E_RNA) where: Base-Base interactions energy: -323.729 where: short stacking energy: -152.511 Base-Backbone interact. energy: -1.102 local terms energy: -145.621117 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -44.033 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: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -464.708543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.708543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.975125 (E_RNA) where: Base-Base interactions energy: -316.878 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.016 local terms energy: -148.081655 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -440.557078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.557078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.727928 (E_RNA) where: Base-Base interactions energy: -307.671 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.280 local terms energy: -132.776666 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -450.251857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.251857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.360556 (E_RNA) where: Base-Base interactions energy: -308.236 where: short stacking energy: -141.583 Base-Backbone interact. energy: 0.900 local terms energy: -143.025233 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -433.188696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.188696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.345346 (E_RNA) where: Base-Base interactions energy: -286.635 where: short stacking energy: -128.748 Base-Backbone interact. energy: -0.003 local terms energy: -146.706944 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -420.426302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.426302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.595139 (E_RNA) where: Base-Base interactions energy: -282.355 where: short stacking energy: -123.480 Base-Backbone interact. energy: -0.121 local terms energy: -138.119586 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -39.781 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: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -382.883668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.883668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.429970 (E_RNA) where: Base-Base interactions energy: -258.605 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.224 local terms energy: -124.601053 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -25.430 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: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -412.767189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.767189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.939895 (E_RNA) where: Base-Base interactions energy: -275.288 where: short stacking energy: -119.307 Base-Backbone interact. energy: -0.064 local terms energy: -137.587448 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -30.933 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: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -350.877986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.877986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.193543 (E_RNA) where: Base-Base interactions energy: -239.698 where: short stacking energy: -95.867 Base-Backbone interact. energy: -0.606 local terms energy: -110.890144 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -25.523 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: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -478.882223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.882223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.951962 (E_RNA) where: Base-Base interactions energy: -324.819 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.176 local terms energy: -153.956383 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -41.520 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: 111 Temperature: 0.950000 Total energy: -468.469320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.469320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.650391 (E_RNA) where: Base-Base interactions energy: -311.061 where: short stacking energy: -144.207 Base-Backbone interact. energy: -1.682 local terms energy: -155.906583 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -459.831299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.831299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.112963 (E_RNA) where: Base-Base interactions energy: -310.136 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.640 local terms energy: -149.337391 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -438.449505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.449505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.560765 (E_RNA) where: Base-Base interactions energy: -302.458 where: short stacking energy: -139.068 Base-Backbone interact. energy: -0.419 local terms energy: -135.683313 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -433.481819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.481819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.953295 (E_RNA) where: Base-Base interactions energy: -286.373 where: short stacking energy: -121.638 Base-Backbone interact. energy: -0.236 local terms energy: -147.344285 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -38.309 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: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -425.634012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.634012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.710607 (E_RNA) where: Base-Base interactions energy: -290.825 where: short stacking energy: -124.098 Base-Backbone interact. energy: 0.140 local terms energy: -135.025536 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -36.760 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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -430.177360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.177360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.335075 (E_RNA) where: Base-Base interactions energy: -296.901 where: short stacking energy: -133.338 Base-Backbone interact. energy: 0.529 local terms energy: -133.962855 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -414.437137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.437137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.563662 (E_RNA) where: Base-Base interactions energy: -285.670 where: short stacking energy: -123.447 Base-Backbone interact. energy: 1.856 local terms energy: -130.749098 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -34.576 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: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -385.539489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.539489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.866636 (E_RNA) where: Base-Base interactions energy: -260.300 where: short stacking energy: -110.494 Base-Backbone interact. energy: 0.474 local terms energy: -126.041032 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -357.643813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.643813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.923737 (E_RNA) where: Base-Base interactions energy: -251.052 where: short stacking energy: -101.172 Base-Backbone interact. energy: -0.680 local terms energy: -106.191998 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -17.358 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: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -485.158906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.158906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.653483 (E_RNA) where: Base-Base interactions energy: -318.596 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.011 local terms energy: -167.046295 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.683 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: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -468.353408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.353408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.628132 (E_RNA) where: Base-Base interactions energy: -319.472 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.242 local terms energy: -148.914153 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -40.425 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: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -446.989877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.989877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.255940 (E_RNA) where: Base-Base interactions energy: -305.061 where: short stacking energy: -135.461 Base-Backbone interact. energy: -0.137 local terms energy: -142.058295 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -450.719218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.719218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.926602 (E_RNA) where: Base-Base interactions energy: -305.734 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.048 local terms energy: -145.144251 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -39.055 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: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -442.048853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.048853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.235069 (E_RNA) where: Base-Base interactions energy: -305.930 where: short stacking energy: -132.375 Base-Backbone interact. energy: -0.905 local terms energy: -135.400412 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -37.185 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: 112 Temperature: 1.150000 Total energy: -442.972569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.972569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.043046 (E_RNA) where: Base-Base interactions energy: -303.891 where: short stacking energy: -135.581 Base-Backbone interact. energy: -0.112 local terms energy: -139.040578 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -39.821 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -424.712024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.712024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.932701 (E_RNA) where: Base-Base interactions energy: -296.192 where: short stacking energy: -135.453 Base-Backbone interact. energy: 0.953 local terms energy: -129.692892 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -33.705 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: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -400.114279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.114279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.217635 (E_RNA) where: Base-Base interactions energy: -265.503 where: short stacking energy: -112.284 Base-Backbone interact. energy: -0.754 local terms energy: -133.960375 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -31.867 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: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -388.386334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.386334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.233058 (E_RNA) where: Base-Base interactions energy: -258.374 where: short stacking energy: -112.000 Base-Backbone interact. energy: -0.188 local terms energy: -130.671785 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -345.919131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.919131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.894776 (E_RNA) where: Base-Base interactions energy: -222.137 where: short stacking energy: -89.077 Base-Backbone interact. energy: 1.700 local terms energy: -126.457792 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -24.886 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: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -499.234501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.234501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.377522 (E_RNA) where: Base-Base interactions energy: -336.130 where: short stacking energy: -161.437 Base-Backbone interact. energy: 0.227 local terms energy: -163.475219 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -470.066760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.066760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.316654 (E_RNA) where: Base-Base interactions energy: -318.053 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.316 local terms energy: -151.947865 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -44.552 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: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -450.661848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.661848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.751819 (E_RNA) where: Base-Base interactions energy: -308.739 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.071 local terms energy: -141.942013 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -41.083 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -446.864727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.864727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.115649 (E_RNA) where: Base-Base interactions energy: -305.105 where: short stacking energy: -138.175 Base-Backbone interact. energy: -0.334 local terms energy: -141.676506 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -39.172 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: 113 Temperature: 1.100000 Total energy: -432.627854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.627854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.684226 (E_RNA) where: Base-Base interactions energy: -288.082 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.180 local terms energy: -144.422527 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -37.177 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: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -427.575651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.575651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.937962 (E_RNA) where: Base-Base interactions energy: -294.464 where: short stacking energy: -132.724 Base-Backbone interact. energy: 1.200 local terms energy: -134.674210 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -35.048 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: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -427.781622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.781622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.137220 (E_RNA) where: Base-Base interactions energy: -289.844 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.749 local terms energy: -137.544078 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -34.903 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: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -380.327659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.327659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.659669 (E_RNA) where: Base-Base interactions energy: -262.744 where: short stacking energy: -106.661 Base-Backbone interact. energy: 2.325 local terms energy: -120.240555 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -402.238783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.238783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.680305 (E_RNA) where: Base-Base interactions energy: -279.439 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.242 local terms energy: -122.999212 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -35.558 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: 113 Temperature: 1.350000 Total energy: -360.629962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.629962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.044254 (E_RNA) where: Base-Base interactions energy: -234.622 where: short stacking energy: -99.009 Base-Backbone interact. energy: -0.340 local terms energy: -126.081888 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -26.300 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: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -478.800770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.800770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.177700 (E_RNA) where: Base-Base interactions energy: -315.442 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.006 local terms energy: -163.729693 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -466.356572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.356572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462121 (E_RNA) where: Base-Base interactions energy: -307.546 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.422 local terms energy: -158.493769 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -448.287043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.287043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.578710 (E_RNA) where: Base-Base interactions energy: -309.444 where: short stacking energy: -145.439 Base-Backbone interact. energy: -1.478 local terms energy: -137.656724 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -445.276349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.276349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.494150 (E_RNA) where: Base-Base interactions energy: -304.069 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.587 local terms energy: -140.837883 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -37.118 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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -452.177160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.177160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.690680 (E_RNA) where: Base-Base interactions energy: -305.951 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.100 local terms energy: -146.640191 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -46.886 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: 114 Temperature: 1.150000 Total energy: -432.044720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.044720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.267691 (E_RNA) where: Base-Base interactions energy: -303.728 where: short stacking energy: -135.221 Base-Backbone interact. energy: -0.350 local terms energy: -128.189622 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -428.182268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.182268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.675474 (E_RNA) where: Base-Base interactions energy: -292.239 where: short stacking energy: -136.640 Base-Backbone interact. energy: -0.064 local terms energy: -136.373073 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -37.962 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -395.214521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.214521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.715263 (E_RNA) where: Base-Base interactions energy: -265.094 where: short stacking energy: -121.299 Base-Backbone interact. energy: 1.829 local terms energy: -132.450231 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -35.158 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: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -370.589748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.589748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.823366 (E_RNA) where: Base-Base interactions energy: -249.112 where: short stacking energy: -108.511 Base-Backbone interact. energy: 0.164 local terms energy: -121.874804 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -31.045 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: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -382.157041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.157041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.373171 (E_RNA) where: Base-Base interactions energy: -257.479 where: short stacking energy: -107.003 Base-Backbone interact. energy: -0.112 local terms energy: -124.781890 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -37.386 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: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -483.258978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.258978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.536728 (E_RNA) where: Base-Base interactions energy: -326.296 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.033 local terms energy: -157.207213 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -44.961 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -465.628451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.628451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.886888 (E_RNA) where: Base-Base interactions energy: -322.784 where: short stacking energy: -153.528 Base-Backbone interact. energy: 0.466 local terms energy: -143.569508 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -452.071830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.071830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.547673 (E_RNA) where: Base-Base interactions energy: -308.840 where: short stacking energy: -137.508 Base-Backbone interact. energy: -0.351 local terms energy: -143.356826 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -44.751 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: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -451.882295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.882295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.299240 (E_RNA) where: Base-Base interactions energy: -297.923 where: short stacking energy: -132.677 Base-Backbone interact. energy: -0.071 local terms energy: -154.305488 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -442.217100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.217100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.546627 (E_RNA) where: Base-Base interactions energy: -301.337 where: short stacking energy: -132.707 Base-Backbone interact. energy: -0.151 local terms energy: -141.058157 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -35.490 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -428.317408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.317408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.506917 (E_RNA) where: Base-Base interactions energy: -285.215 where: short stacking energy: -120.784 Base-Backbone interact. energy: -0.329 local terms energy: -142.962910 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -418.328092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.328092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.574814 (E_RNA) where: Base-Base interactions energy: -290.410 where: short stacking energy: -130.536 Base-Backbone interact. energy: -0.072 local terms energy: -128.092803 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -34.994 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -407.812053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.812053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.910690 (E_RNA) where: Base-Base interactions energy: -268.750 where: short stacking energy: -120.516 Base-Backbone interact. energy: -0.175 local terms energy: -138.985569 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -35.657 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: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -367.442438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.442438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.837503 (E_RNA) where: Base-Base interactions energy: -245.664 where: short stacking energy: -109.944 Base-Backbone interact. energy: -0.525 local terms energy: -121.648413 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -25.113 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: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -391.444703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.444703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.641308 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -114.143 Base-Backbone interact. energy: 1.279 local terms energy: -136.178017 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -36.103 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: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -470.423639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.423639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.534318 (E_RNA) where: Base-Base interactions energy: -331.573 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.073 local terms energy: -138.888345 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -466.499477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.499477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.854154 (E_RNA) where: Base-Base interactions energy: -312.627 where: short stacking energy: -143.345 Base-Backbone interact. energy: -1.453 local terms energy: -152.774675 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -458.193505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.193505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.287647 (E_RNA) where: Base-Base interactions energy: -311.015 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.320 local terms energy: -146.952809 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -39.674 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: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -440.403109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.403109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.436207 (E_RNA) where: Base-Base interactions energy: -295.608 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.123 local terms energy: -144.705555 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -37.500 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: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -444.119664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.119664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.438207 (E_RNA) where: Base-Base interactions energy: -304.964 where: short stacking energy: -135.410 Base-Backbone interact. energy: -0.014 local terms energy: -139.460718 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -39.476 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: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -424.449443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.449443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.590657 (E_RNA) where: Base-Base interactions energy: -282.822 where: short stacking energy: -123.872 Base-Backbone interact. energy: -0.649 local terms energy: -141.119271 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -432.833159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.833159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.862711 (E_RNA) where: Base-Base interactions energy: -295.009 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.009 local terms energy: -137.844560 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -40.944 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: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -389.078177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.078177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.212346 (E_RNA) where: Base-Base interactions energy: -264.572 where: short stacking energy: -112.344 Base-Backbone interact. energy: -0.037 local terms energy: -124.603621 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -33.658 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: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -393.048981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.048981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.551285 (E_RNA) where: Base-Base interactions energy: -266.024 where: short stacking energy: -107.141 Base-Backbone interact. energy: -0.799 local terms energy: -126.727942 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -36.707 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: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -356.910974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.910974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.287270 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.372 local terms energy: -121.941850 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -24.677 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: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -468.566395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.566395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.689113 (E_RNA) where: Base-Base interactions energy: -316.165 where: short stacking energy: -140.529 Base-Backbone interact. energy: 1.818 local terms energy: -154.342255 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -467.301964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.301964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.406180 (E_RNA) where: Base-Base interactions energy: -312.161 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.823 local terms energy: -154.422748 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -464.298055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.298055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.460012 (E_RNA) where: Base-Base interactions energy: -311.551 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.656 local terms energy: -152.252524 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -454.580140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.580140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.059703 (E_RNA) where: Base-Base interactions energy: -297.034 where: short stacking energy: -137.383 Base-Backbone interact. energy: -1.195 local terms energy: -156.830052 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -40.439 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -432.474435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.474435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.634750 (E_RNA) where: Base-Base interactions energy: -298.182 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.281 local terms energy: -134.172231 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -41.753 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -423.485046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.485046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.776266 (E_RNA) where: Base-Base interactions energy: -277.059 where: short stacking energy: -126.060 Base-Backbone interact. energy: -0.958 local terms energy: -145.758816 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -432.022115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.022115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.204603 (E_RNA) where: Base-Base interactions energy: -287.842 where: short stacking energy: -128.347 Base-Backbone interact. energy: -0.164 local terms energy: -144.198258 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -36.180 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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -402.785867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.785867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.043164 (E_RNA) where: Base-Base interactions energy: -262.159 where: short stacking energy: -113.496 Base-Backbone interact. energy: -0.944 local terms energy: -139.940465 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -35.342 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: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -409.480198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.480198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.970524 (E_RNA) where: Base-Base interactions energy: -283.043 where: short stacking energy: -122.881 Base-Backbone interact. energy: 2.005 local terms energy: -128.932442 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -37.436 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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -351.656665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.656665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.746163 (E_RNA) where: Base-Base interactions energy: -245.448 where: short stacking energy: -105.190 Base-Backbone interact. energy: -0.685 local terms energy: -105.613006 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -22.437 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: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -470.103491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.103491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.426556 (E_RNA) where: Base-Base interactions energy: -320.172 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.003 local terms energy: -150.252302 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -448.404109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.404109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.476892 (E_RNA) where: Base-Base interactions energy: -302.931 where: short stacking energy: -134.268 Base-Backbone interact. energy: -0.428 local terms energy: -145.118310 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -36.283 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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -460.650216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.650216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.869712 (E_RNA) where: Base-Base interactions energy: -309.754 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.887 local terms energy: -150.229055 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -43.389 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: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -444.277731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.277731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.346831 (E_RNA) where: Base-Base interactions energy: -302.295 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.014 local terms energy: -142.037908 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -434.266344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.266344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.509947 (E_RNA) where: Base-Base interactions energy: -294.016 where: short stacking energy: -128.735 Base-Backbone interact. energy: -0.046 local terms energy: -140.447175 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -441.774953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.774953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.857938 (E_RNA) where: Base-Base interactions energy: -301.259 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.374 local terms energy: -140.224151 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -41.447 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -417.900517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.900517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.228312 (E_RNA) where: Base-Base interactions energy: -287.060 where: short stacking energy: -126.930 Base-Backbone interact. energy: -0.063 local terms energy: -131.105091 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -38.734 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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -423.701851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.701851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.998712 (E_RNA) where: Base-Base interactions energy: -295.811 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.171 local terms energy: -128.017075 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -38.320 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -365.649132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.649132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.708605 (E_RNA) where: Base-Base interactions energy: -252.611 where: short stacking energy: -103.396 Base-Backbone interact. energy: -0.057 local terms energy: -113.041489 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -26.314 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -375.755780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.755780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.972450 (E_RNA) where: Base-Base interactions energy: -246.652 where: short stacking energy: -108.172 Base-Backbone interact. energy: -0.156 local terms energy: -129.165023 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -31.712 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: 119 Temperature: 0.900000 Total energy: -480.635340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.635340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.794161 (E_RNA) where: Base-Base interactions energy: -327.082 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.354 local terms energy: -153.358825 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -468.192717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.192717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.444705 (E_RNA) where: Base-Base interactions energy: -321.792 where: short stacking energy: -150.833 Base-Backbone interact. energy: 1.103 local terms energy: -147.756144 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -43.639 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -459.772776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.772776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.224386 (E_RNA) where: Base-Base interactions energy: -305.064 where: short stacking energy: -132.244 Base-Backbone interact. energy: -0.008 local terms energy: -155.152966 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -41.821 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -447.102656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.102656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.321032 (E_RNA) where: Base-Base interactions energy: -301.698 where: short stacking energy: -143.022 Base-Backbone interact. energy: 0.166 local terms energy: -145.789757 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -433.786193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.786193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.032080 (E_RNA) where: Base-Base interactions energy: -294.155 where: short stacking energy: -131.594 Base-Backbone interact. energy: -0.624 local terms energy: -139.252777 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -39.167 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -419.336945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.336945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.813261 (E_RNA) where: Base-Base interactions energy: -283.018 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.597 local terms energy: -136.197931 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -33.960 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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -424.117079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.117079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.383736 (E_RNA) where: Base-Base interactions energy: -296.982 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.192 local terms energy: -127.209211 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -38.667 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: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -409.788276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.788276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.504789 (E_RNA) where: Base-Base interactions energy: -281.409 where: short stacking energy: -121.886 Base-Backbone interact. energy: -0.969 local terms energy: -128.126495 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -33.493 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: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -356.494130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.494130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.235317 (E_RNA) where: Base-Base interactions energy: -237.381 where: short stacking energy: -103.104 Base-Backbone interact. energy: -0.106 local terms energy: -119.748056 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -27.588 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: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -391.606879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.606879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.955489 (E_RNA) where: Base-Base interactions energy: -270.816 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.175 local terms energy: -120.964220 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -33.666 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: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -474.636470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.636470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.910353 (E_RNA) where: Base-Base interactions energy: -324.414 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.010 local terms energy: -150.487018 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -467.514494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.514494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.674322 (E_RNA) where: Base-Base interactions energy: -322.256 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.021 local terms energy: -145.396709 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -455.274246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.274246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.799935 (E_RNA) where: Base-Base interactions energy: -304.599 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.785 local terms energy: -150.416306 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -39.465 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -450.148475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.148475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.536513 (E_RNA) where: Base-Base interactions energy: -300.199 where: short stacking energy: -141.080 Base-Backbone interact. energy: -1.043 local terms energy: -149.294563 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -40.107 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -439.625662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.625662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.094284 (E_RNA) where: Base-Base interactions energy: -299.756 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.471 local terms energy: -139.867054 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -38.864 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: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -424.247706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.247706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.560051 (E_RNA) where: Base-Base interactions energy: -289.576 where: short stacking energy: -127.581 Base-Backbone interact. energy: -0.014 local terms energy: -134.970003 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -418.374145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.374145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.534716 (E_RNA) where: Base-Base interactions energy: -287.441 where: short stacking energy: -126.963 Base-Backbone interact. energy: -0.877 local terms energy: -130.216798 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -37.446 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -404.422027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.422027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.859680 (E_RNA) where: Base-Base interactions energy: -276.293 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.916 local terms energy: -127.651416 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -384.753946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.753946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.191557 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.053 local terms energy: -120.561223 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -27.450 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: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -351.444103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.444103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.681541 (E_RNA) where: Base-Base interactions energy: -236.574 where: short stacking energy: -103.386 Base-Backbone interact. energy: -0.412 local terms energy: -114.696187 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -24.727 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: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -477.497185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.497185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.529544 (E_RNA) where: Base-Base interactions energy: -330.521 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.001 local terms energy: -147.007553 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -466.364448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.364448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.617008 (E_RNA) where: Base-Base interactions energy: -322.066 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.648 local terms energy: -143.903143 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -40.376 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: 121 Temperature: 1.000000 Total energy: -466.099919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.099919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.428084 (E_RNA) where: Base-Base interactions energy: -309.077 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.693 local terms energy: -156.658665 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -457.212975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.212975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.504392 (E_RNA) where: Base-Base interactions energy: -305.345 where: short stacking energy: -139.437 Base-Backbone interact. energy: -1.195 local terms energy: -150.964190 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -44.497 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -459.053809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.053809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.497175 (E_RNA) where: Base-Base interactions energy: -305.265 where: short stacking energy: -139.666 Base-Backbone interact. energy: -0.161 local terms energy: -154.071748 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -46.044 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: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -421.176856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.176856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.343537 (E_RNA) where: Base-Base interactions energy: -279.209 where: short stacking energy: -123.885 Base-Backbone interact. energy: -0.138 local terms energy: -141.996880 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -39.858 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: 121 Temperature: 1.200000 Total energy: -412.625721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.625721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.143616 (E_RNA) where: Base-Base interactions energy: -273.098 where: short stacking energy: -123.014 Base-Backbone interact. energy: 0.707 local terms energy: -140.751767 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -401.931426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.931426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.444678 (E_RNA) where: Base-Base interactions energy: -272.948 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.259 local terms energy: -129.237142 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -36.144 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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -392.248351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.248351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.177287 (E_RNA) where: Base-Base interactions energy: -266.143 where: short stacking energy: -122.285 Base-Backbone interact. energy: -0.205 local terms energy: -126.829369 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -38.105 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: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -386.115932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.115932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.987755 (E_RNA) where: Base-Base interactions energy: -254.351 where: short stacking energy: -109.442 Base-Backbone interact. energy: 1.253 local terms energy: -133.890037 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -479.574721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.574721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.637741 (E_RNA) where: Base-Base interactions energy: -325.692 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.679 local terms energy: -153.267289 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -38.299 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: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -465.454279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.454279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.510544 (E_RNA) where: Base-Base interactions energy: -317.216 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.336 local terms energy: -147.957834 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -35.256 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: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -461.320168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.320168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.373740 (E_RNA) where: Base-Base interactions energy: -316.717 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.253 local terms energy: -144.403560 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -44.393 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -440.062946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.062946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.742790 (E_RNA) where: Base-Base interactions energy: -296.469 where: short stacking energy: -127.649 Base-Backbone interact. energy: -0.010 local terms energy: -144.263571 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -442.368522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.368522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.690113 (E_RNA) where: Base-Base interactions energy: -301.280 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.007 local terms energy: -141.403399 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -38.181 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -424.846644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.846644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.402474 (E_RNA) where: Base-Base interactions energy: -292.897 where: short stacking energy: -132.976 Base-Backbone interact. energy: -1.163 local terms energy: -131.342445 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -38.354 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: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -408.635390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.635390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.721398 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.852 local terms energy: -129.148150 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -38.416 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -420.466983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.466983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.804281 (E_RNA) where: Base-Base interactions energy: -290.215 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.099 local terms energy: -130.490227 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -36.651 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: 122 Temperature: 1.300000 Total energy: -387.657549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.657549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.829233 (E_RNA) where: Base-Base interactions energy: -267.751 where: short stacking energy: -115.883 Base-Backbone interact. energy: 1.770 local terms energy: -121.848535 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -33.048 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: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -396.141524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.141524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.243237 (E_RNA) where: Base-Base interactions energy: -271.164 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.325 local terms energy: -124.754580 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -33.138 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: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -470.052378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.052378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.220480 (E_RNA) where: Base-Base interactions energy: -314.822 where: short stacking energy: -141.910 Base-Backbone interact. energy: -0.759 local terms energy: -154.639410 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -43.522 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -474.084642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.084642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.326733 (E_RNA) where: Base-Base interactions energy: -323.177 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.405 local terms energy: -150.744311 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -455.473860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.473860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.635839 (E_RNA) where: Base-Base interactions energy: -311.958 where: short stacking energy: -146.764 Base-Backbone interact. energy: -1.017 local terms energy: -142.660646 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -438.942698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.942698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.322395 (E_RNA) where: Base-Base interactions energy: -297.635 where: short stacking energy: -132.635 Base-Backbone interact. energy: -0.112 local terms energy: -141.575638 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -438.686986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.686986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.998113 (E_RNA) where: Base-Base interactions energy: -298.090 where: short stacking energy: -135.964 Base-Backbone interact. energy: 0.257 local terms energy: -141.164874 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -41.829 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: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -419.541117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.541117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.687789 (E_RNA) where: Base-Base interactions energy: -281.852 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.272 local terms energy: -137.563344 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -415.084748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.084748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.228227 (E_RNA) where: Base-Base interactions energy: -272.841 where: short stacking energy: -127.659 Base-Backbone interact. energy: -0.016 local terms energy: -142.370799 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -376.148025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.148025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.568097 (E_RNA) where: Base-Base interactions energy: -254.625 where: short stacking energy: -111.125 Base-Backbone interact. energy: -0.165 local terms energy: -121.778100 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -27.885 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -389.019806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.019806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.301284 (E_RNA) where: Base-Base interactions energy: -266.659 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.289 local terms energy: -122.353162 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -31.289 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: 123 Temperature: 1.350000 Total energy: -364.548830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.548830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.791054 (E_RNA) where: Base-Base interactions energy: -254.777 where: short stacking energy: -111.483 Base-Backbone interact. energy: -0.135 local terms energy: -109.879519 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -31.663 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: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -479.723236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.723236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.799257 (E_RNA) where: Base-Base interactions energy: -321.956 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.485 local terms energy: -157.358816 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -469.637471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.637471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.701886 (E_RNA) where: Base-Base interactions energy: -318.883 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.455 local terms energy: -150.364093 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -455.423986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.423986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.445203 (E_RNA) where: Base-Base interactions energy: -308.022 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.157 local terms energy: -147.266378 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -41.566 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -443.120123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.120123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.864808 (E_RNA) where: Base-Base interactions energy: -304.341 where: short stacking energy: -133.373 Base-Backbone interact. energy: -0.233 local terms energy: -139.290915 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -447.690067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.690067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.823695 (E_RNA) where: Base-Base interactions energy: -305.554 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.185 local terms energy: -142.085354 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -438.618149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.618149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.663509 (E_RNA) where: Base-Base interactions energy: -305.394 where: short stacking energy: -138.055 Base-Backbone interact. energy: -0.070 local terms energy: -133.199520 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -405.045423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.045423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.302369 (E_RNA) where: Base-Base interactions energy: -270.210 where: short stacking energy: -111.137 Base-Backbone interact. energy: -0.122 local terms energy: -134.969866 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -388.725931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.725931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.004421 (E_RNA) where: Base-Base interactions energy: -263.378 where: short stacking energy: -110.807 Base-Backbone interact. energy: -0.193 local terms energy: -125.433968 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -379.349969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.349969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.762336 (E_RNA) where: Base-Base interactions energy: -256.949 where: short stacking energy: -122.868 Base-Backbone interact. energy: 0.010 local terms energy: -122.823127 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -33.869 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: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -364.702102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.702102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.873224 (E_RNA) where: Base-Base interactions energy: -243.343 where: short stacking energy: -99.105 Base-Backbone interact. energy: -0.634 local terms energy: -120.895562 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -25.719 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: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -467.428955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.428955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.598913 (E_RNA) where: Base-Base interactions energy: -310.353 where: short stacking energy: -141.482 Base-Backbone interact. energy: -0.032 local terms energy: -157.213952 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -468.889897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.889897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.089656 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -139.532 Base-Backbone interact. energy: 0.133 local terms energy: -162.777947 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -444.663504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.663504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.772519 (E_RNA) where: Base-Base interactions energy: -303.681 where: short stacking energy: -133.188 Base-Backbone interact. energy: -0.170 local terms energy: -140.921400 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -463.095810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.095810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.532493 (E_RNA) where: Base-Base interactions energy: -322.054 where: short stacking energy: -143.165 Base-Backbone interact. energy: -0.099 local terms energy: -141.379467 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -425.218816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.218816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.348322 (E_RNA) where: Base-Base interactions energy: -299.407 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.280 local terms energy: -125.661564 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -428.022841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.022841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.290354 (E_RNA) where: Base-Base interactions energy: -298.536 where: short stacking energy: -137.043 Base-Backbone interact. energy: -0.054 local terms energy: -129.700014 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -423.068820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.068820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.262005 (E_RNA) where: Base-Base interactions energy: -282.000 where: short stacking energy: -126.632 Base-Backbone interact. energy: -0.581 local terms energy: -140.681126 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -376.308561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.308561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.680261 (E_RNA) where: Base-Base interactions energy: -267.279 where: short stacking energy: -117.579 Base-Backbone interact. energy: 0.578 local terms energy: -109.979196 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -35.679 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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -362.938684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.938684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.310407 (E_RNA) where: Base-Base interactions energy: -253.345 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.192 local terms energy: -109.773065 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -28.784 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: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -361.195919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.195919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.043233 (E_RNA) where: Base-Base interactions energy: -246.461 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.116 local terms energy: -115.465952 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -24.373 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: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -471.173330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.173330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.283912 (E_RNA) where: Base-Base interactions energy: -319.449 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.354 local terms energy: -151.480935 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -480.898074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.898074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.969298 (E_RNA) where: Base-Base interactions energy: -320.320 where: short stacking energy: -146.050 Base-Backbone interact. energy: -0.307 local terms energy: -160.342736 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -47.126 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -469.972956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.972956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.094793 (E_RNA) where: Base-Base interactions energy: -319.302 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.539 local terms energy: -150.254319 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -446.757957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.757957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.853495 (E_RNA) where: Base-Base interactions energy: -303.130 where: short stacking energy: -137.958 Base-Backbone interact. energy: -0.040 local terms energy: -143.683194 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -41.257 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -431.610825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.610825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.644138 (E_RNA) where: Base-Base interactions energy: -292.695 where: short stacking energy: -131.449 Base-Backbone interact. energy: -0.985 local terms energy: -137.964576 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -37.186 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -420.347495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.347495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.418359 (E_RNA) where: Base-Base interactions energy: -281.966 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.774 local terms energy: -137.677687 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -34.507 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -424.103126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.103126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.171706 (E_RNA) where: Base-Base interactions energy: -288.763 where: short stacking energy: -127.206 Base-Backbone interact. energy: 0.138 local terms energy: -135.546504 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -35.099 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: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -390.778281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.778281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.893706 (E_RNA) where: Base-Base interactions energy: -266.198 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.025 local terms energy: -124.669951 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -30.786 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: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -396.697419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.697419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.133103 (E_RNA) where: Base-Base interactions energy: -267.926 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.644 local terms energy: -128.563161 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -359.031955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.031955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.026159 (E_RNA) where: Base-Base interactions energy: -239.160 where: short stacking energy: -98.485 Base-Backbone interact. energy: -0.167 local terms energy: -120.699022 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -30.116 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: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -476.721026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.721026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.048476 (E_RNA) where: Base-Base interactions energy: -323.468 where: short stacking energy: -145.969 Base-Backbone interact. energy: 0.122 local terms energy: -153.702474 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -41.514 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: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -474.151560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.151560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.419591 (E_RNA) where: Base-Base interactions energy: -322.459 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.031 local terms energy: -151.929335 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -44.023 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -458.020925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.020925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.177322 (E_RNA) where: Base-Base interactions energy: -309.831 where: short stacking energy: -132.388 Base-Backbone interact. energy: -0.581 local terms energy: -147.765129 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -42.680 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: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -451.597304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.597304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.689540 (E_RNA) where: Base-Base interactions energy: -312.769 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.375 local terms energy: -138.545016 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -40.471 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: 127 Temperature: 1.100000 Total energy: -429.803427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.803427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.092861 (E_RNA) where: Base-Base interactions energy: -287.517 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.626 local terms energy: -141.950184 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -40.206 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -428.778588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.778588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.361509 (E_RNA) where: Base-Base interactions energy: -289.179 where: short stacking energy: -131.396 Base-Backbone interact. energy: -0.099 local terms energy: -140.083207 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -37.713 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: 127 Temperature: 1.200000 Total energy: -410.143773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.143773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.326060 (E_RNA) where: Base-Base interactions energy: -277.067 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.893 local terms energy: -132.365980 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -30.038 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: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -392.329902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.329902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.656417 (E_RNA) where: Base-Base interactions energy: -266.689 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.672 local terms energy: -125.294941 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -29.503 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -403.557369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.557369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.800336 (E_RNA) where: Base-Base interactions energy: -270.569 where: short stacking energy: -114.904 Base-Backbone interact. energy: 0.325 local terms energy: -133.556804 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -33.318 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: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -377.846551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.846551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.313249 (E_RNA) where: Base-Base interactions energy: -263.441 where: short stacking energy: -103.644 Base-Backbone interact. energy: -0.149 local terms energy: -114.724144 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -26.733 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: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -471.441691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.441691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.639194 (E_RNA) where: Base-Base interactions energy: -324.727 where: short stacking energy: -142.783 Base-Backbone interact. energy: -0.038 local terms energy: -146.873961 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -476.988888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.988888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.185296 (E_RNA) where: Base-Base interactions energy: -325.190 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.022 local terms energy: -151.972545 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -471.536102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.536102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.680989 (E_RNA) where: Base-Base interactions energy: -315.236 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.416 local terms energy: -156.028775 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -42.257 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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -457.354464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.354464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.423740 (E_RNA) where: Base-Base interactions energy: -311.523 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.100 local terms energy: -145.801128 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -443.631010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.631010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.815053 (E_RNA) where: Base-Base interactions energy: -292.610 where: short stacking energy: -128.368 Base-Backbone interact. energy: 0.097 local terms energy: -151.301556 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -39.492 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: 128 Temperature: 1.150000 Total energy: -433.770292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.770292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.203893 (E_RNA) where: Base-Base interactions energy: -300.520 where: short stacking energy: -129.719 Base-Backbone interact. energy: -0.226 local terms energy: -133.457475 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -34.420 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: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -421.579589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.579589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.689073 (E_RNA) where: Base-Base interactions energy: -300.012 where: short stacking energy: -134.926 Base-Backbone interact. energy: -0.464 local terms energy: -121.213223 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -37.421 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: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -403.407698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.407698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.455154 (E_RNA) where: Base-Base interactions energy: -269.579 where: short stacking energy: -115.262 Base-Backbone interact. energy: -0.207 local terms energy: -133.669267 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -35.810 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -403.144303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.144303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.430300 (E_RNA) where: Base-Base interactions energy: -274.841 where: short stacking energy: -123.954 Base-Backbone interact. energy: -1.233 local terms energy: -127.356036 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -35.038 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: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -388.022334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.022334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.196893 (E_RNA) where: Base-Base interactions energy: -279.919 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.262 local terms energy: -108.015621 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -30.398 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: 129 Temperature: 0.900000 Total energy: -485.410871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.410871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.574457 (E_RNA) where: Base-Base interactions energy: -337.004 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.013 local terms energy: -148.556980 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -43.850 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -460.654894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.654894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.074764 (E_RNA) where: Base-Base interactions energy: -308.655 where: short stacking energy: -131.131 Base-Backbone interact. energy: 0.515 local terms energy: -152.935006 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -474.167289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.167289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.422558 (E_RNA) where: Base-Base interactions energy: -318.911 where: short stacking energy: -142.136 Base-Backbone interact. energy: -0.018 local terms energy: -155.493280 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -41.370 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -451.996000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.996000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.376398 (E_RNA) where: Base-Base interactions energy: -300.804 where: short stacking energy: -142.397 Base-Backbone interact. energy: -0.007 local terms energy: -151.565793 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -434.032982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.032982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.242023 (E_RNA) where: Base-Base interactions energy: -288.217 where: short stacking energy: -121.357 Base-Backbone interact. energy: -0.452 local terms energy: -145.572338 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -37.276 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: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -434.400349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.400349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.881278 (E_RNA) where: Base-Base interactions energy: -289.184 where: short stacking energy: -129.504 Base-Backbone interact. energy: -0.198 local terms energy: -145.499818 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -422.140935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.140935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.475188 (E_RNA) where: Base-Base interactions energy: -288.066 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.072 local terms energy: -134.336527 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -31.946 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: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -404.738830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.738830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.884766 (E_RNA) where: Base-Base interactions energy: -271.561 where: short stacking energy: -119.608 Base-Backbone interact. energy: -0.107 local terms energy: -133.217060 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -395.590040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.590040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.757223 (E_RNA) where: Base-Base interactions energy: -257.518 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.677 local terms energy: -137.562912 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -33.438 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: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -389.724898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.724898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.457655 (E_RNA) where: Base-Base interactions energy: -269.341 where: short stacking energy: -111.289 Base-Backbone interact. energy: -0.183 local terms energy: -120.933524 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -36.406 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: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -483.024751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.024751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.362644 (E_RNA) where: Base-Base interactions energy: -322.764 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.562 local terms energy: -160.036331 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -45.306 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -458.676384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.676384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.759857 (E_RNA) where: Base-Base interactions energy: -305.659 where: short stacking energy: -140.084 Base-Backbone interact. energy: -0.485 local terms energy: -152.615508 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -462.199373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.199373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.286353 (E_RNA) where: Base-Base interactions energy: -309.830 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.383 local terms energy: -152.073238 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -444.978093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.978093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.640815 (E_RNA) where: Base-Base interactions energy: -298.673 where: short stacking energy: -133.288 Base-Backbone interact. energy: -0.941 local terms energy: -146.027181 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -456.357175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.357175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.383484 (E_RNA) where: Base-Base interactions energy: -317.191 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.511 local terms energy: -138.681392 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -45.447 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: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -454.155707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.155707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.223834 (E_RNA) where: Base-Base interactions energy: -305.972 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.427 local terms energy: -147.825136 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -420.672822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.672822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.945320 (E_RNA) where: Base-Base interactions energy: -285.896 where: short stacking energy: -125.043 Base-Backbone interact. energy: -0.216 local terms energy: -134.833608 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -36.850 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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -406.417285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.417285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.728779 (E_RNA) where: Base-Base interactions energy: -291.541 where: short stacking energy: -120.362 Base-Backbone interact. energy: -0.567 local terms energy: -114.621089 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -375.858482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.858482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.092883 (E_RNA) where: Base-Base interactions energy: -242.405 where: short stacking energy: -100.753 Base-Backbone interact. energy: -0.343 local terms energy: -133.345228 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -29.319 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: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -391.667550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.667550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.992781 (E_RNA) where: Base-Base interactions energy: -266.549 where: short stacking energy: -117.881 Base-Backbone interact. energy: -2.399 local terms energy: -123.044588 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -28.412 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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -481.786198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.786198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.969269 (E_RNA) where: Base-Base interactions energy: -316.428 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.187 local terms energy: -165.354344 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -47.126 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: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -475.000446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.000446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.299218 (E_RNA) where: Base-Base interactions energy: -309.232 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.415 local terms energy: -165.651681 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -45.575 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: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -447.821275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.821275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.889474 (E_RNA) where: Base-Base interactions energy: -298.653 where: short stacking energy: -132.262 Base-Backbone interact. energy: 1.824 local terms energy: -151.060685 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -449.797016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.797016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.827565 (E_RNA) where: Base-Base interactions energy: -310.257 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.249 local terms energy: -139.321615 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -39.435 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: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -432.542122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.542122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.864949 (E_RNA) where: Base-Base interactions energy: -291.343 where: short stacking energy: -131.085 Base-Backbone interact. energy: 0.096 local terms energy: -141.617839 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -35.939 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: 131 Temperature: 1.150000 Total energy: -430.623076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.623076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.897881 (E_RNA) where: Base-Base interactions energy: -293.255 where: short stacking energy: -132.073 Base-Backbone interact. energy: -0.272 local terms energy: -137.370946 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -38.663 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: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -418.744174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.744174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.349250 (E_RNA) where: Base-Base interactions energy: -289.262 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.083 local terms energy: -130.004952 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -388.194547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.194547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.738718 (E_RNA) where: Base-Base interactions energy: -257.910 where: short stacking energy: -103.065 Base-Backbone interact. energy: -0.138 local terms energy: -130.691309 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -382.709847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.709847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.898509 (E_RNA) where: Base-Base interactions energy: -280.275 where: short stacking energy: -119.104 Base-Backbone interact. energy: -0.089 local terms energy: -102.534352 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -31.893 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: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -398.621125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.621125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.960954 (E_RNA) where: Base-Base interactions energy: -264.566 where: short stacking energy: -119.013 Base-Backbone interact. energy: 0.685 local terms energy: -136.079552 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -36.206 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -467.230512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.230512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.670136 (E_RNA) where: Base-Base interactions energy: -315.023 where: short stacking energy: -130.061 Base-Backbone interact. energy: -0.094 local terms energy: -152.553285 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -42.294 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: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -468.217435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.217435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.292210 (E_RNA) where: Base-Base interactions energy: -323.114 where: short stacking energy: -142.468 Base-Backbone interact. energy: -1.124 local terms energy: -144.053877 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -40.998 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: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -458.493542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.493542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.811073 (E_RNA) where: Base-Base interactions energy: -312.394 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.629 local terms energy: -145.787716 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -40.096 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -436.034081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.034081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.302671 (E_RNA) where: Base-Base interactions energy: -302.178 where: short stacking energy: -134.669 Base-Backbone interact. energy: 0.194 local terms energy: -134.318048 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -445.195864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.195864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.303230 (E_RNA) where: Base-Base interactions energy: -306.656 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.005 local terms energy: -138.642895 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -37.323 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -420.043616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.043616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.308014 (E_RNA) where: Base-Base interactions energy: -284.572 where: short stacking energy: -124.154 Base-Backbone interact. energy: -0.859 local terms energy: -134.876804 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -422.403136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.403136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.584462 (E_RNA) where: Base-Base interactions energy: -288.797 where: short stacking energy: -130.900 Base-Backbone interact. energy: 4.146 local terms energy: -137.932650 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -35.532 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: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -402.868866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.868866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.438670 (E_RNA) where: Base-Base interactions energy: -263.487 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.062 local terms energy: -139.890171 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -33.414 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: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -402.302682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.302682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.365001 (E_RNA) where: Base-Base interactions energy: -265.950 where: short stacking energy: -115.865 Base-Backbone interact. energy: 0.019 local terms energy: -136.434002 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -32.841 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -374.826785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.826785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.146053 (E_RNA) where: Base-Base interactions energy: -256.539 where: short stacking energy: -110.038 Base-Backbone interact. energy: 0.347 local terms energy: -118.954672 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -477.821530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.821530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.929500 (E_RNA) where: Base-Base interactions energy: -317.413 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.005 local terms energy: -160.511900 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -465.862780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.862780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.942859 (E_RNA) where: Base-Base interactions energy: -323.485 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.018 local terms energy: -142.440560 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -44.617 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: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -452.911877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.911877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.324838 (E_RNA) where: Base-Base interactions energy: -302.304 where: short stacking energy: -138.930 Base-Backbone interact. energy: -0.192 local terms energy: -150.828895 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -43.011 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: 133 Temperature: 1.050000 Total energy: -455.910160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.910160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.181856 (E_RNA) where: Base-Base interactions energy: -305.489 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.472 local terms energy: -150.220560 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -438.997294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.997294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.246294 (E_RNA) where: Base-Base interactions energy: -300.866 where: short stacking energy: -131.441 Base-Backbone interact. energy: -1.236 local terms energy: -137.144684 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -33.767 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: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -421.359136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.359136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.725482 (E_RNA) where: Base-Base interactions energy: -291.294 where: short stacking energy: -128.408 Base-Backbone interact. energy: 0.724 local terms energy: -131.155658 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -427.293843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.293843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.327989 (E_RNA) where: Base-Base interactions energy: -286.377 where: short stacking energy: -126.631 Base-Backbone interact. energy: -0.161 local terms energy: -140.789913 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -43.126 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: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -424.392175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.392175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.586652 (E_RNA) where: Base-Base interactions energy: -295.894 where: short stacking energy: -134.642 Base-Backbone interact. energy: -0.009 local terms energy: -128.683774 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -38.136 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: 133 Temperature: 1.300000 Total energy: -400.517326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.517326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.620398 (E_RNA) where: Base-Base interactions energy: -270.939 where: short stacking energy: -114.364 Base-Backbone interact. energy: -1.429 local terms energy: -128.252548 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -30.487 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -386.226849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.226849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.512030 (E_RNA) where: Base-Base interactions energy: -265.826 where: short stacking energy: -120.576 Base-Backbone interact. energy: 0.814 local terms energy: -121.500527 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -31.067 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -473.599612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.599612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.797881 (E_RNA) where: Base-Base interactions energy: -322.575 where: short stacking energy: -148.083 Base-Backbone interact. energy: 1.441 local terms energy: -152.663707 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -461.652999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.652999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.906435 (E_RNA) where: Base-Base interactions energy: -309.572 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.046 local terms energy: -152.288750 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -43.327 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: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -461.328816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.328816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.426801 (E_RNA) where: Base-Base interactions energy: -313.162 where: short stacking energy: -143.591 Base-Backbone interact. energy: 1.638 local terms energy: -149.903407 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -459.529747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.529747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.560336 (E_RNA) where: Base-Base interactions energy: -307.403 where: short stacking energy: -139.034 Base-Backbone interact. energy: -1.021 local terms energy: -151.135545 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -37.664 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: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -438.006794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.006794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.499950 (E_RNA) where: Base-Base interactions energy: -302.060 where: short stacking energy: -132.198 Base-Backbone interact. energy: -0.292 local terms energy: -136.148366 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -414.472690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.472690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.845736 (E_RNA) where: Base-Base interactions energy: -290.296 where: short stacking energy: -126.520 Base-Backbone interact. energy: 0.963 local terms energy: -125.513070 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -34.591 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: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -412.212939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.212939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.476924 (E_RNA) where: Base-Base interactions energy: -282.660 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.010 local terms energy: -129.806727 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -35.919 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: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -374.185633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.185633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.228357 (E_RNA) where: Base-Base interactions energy: -246.302 where: short stacking energy: -101.827 Base-Backbone interact. energy: -0.188 local terms energy: -127.738635 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -33.096 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: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -390.342048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.342048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.441025 (E_RNA) where: Base-Base interactions energy: -264.787 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.279 local terms energy: -125.374184 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -27.250 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -393.701577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.701577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.011749 (E_RNA) where: Base-Base interactions energy: -282.227 where: short stacking energy: -126.237 Base-Backbone interact. energy: -0.642 local terms energy: -111.143567 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -35.079 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: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -477.623834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.623834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.025083 (E_RNA) where: Base-Base interactions energy: -317.208 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.001 local terms energy: -160.816162 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -41.511 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: 135 Temperature: 0.950000 Total energy: -466.050012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.050012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.145947 (E_RNA) where: Base-Base interactions energy: -321.076 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.058 local terms energy: -145.011797 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -453.223945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.223945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.683209 (E_RNA) where: Base-Base interactions energy: -303.792 where: short stacking energy: -144.503 Base-Backbone interact. energy: -0.085 local terms energy: -149.805996 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -40.644 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: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -445.627311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.627311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.072354 (E_RNA) where: Base-Base interactions energy: -297.552 where: short stacking energy: -130.015 Base-Backbone interact. energy: -1.496 local terms energy: -147.024335 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -40.910 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: 135 Temperature: 1.100000 Total energy: -434.648977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.648977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.779011 (E_RNA) where: Base-Base interactions energy: -297.165 where: short stacking energy: -137.718 Base-Backbone interact. energy: -0.637 local terms energy: -136.976670 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -432.935092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.935092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.250925 (E_RNA) where: Base-Base interactions energy: -287.802 where: short stacking energy: -128.013 Base-Backbone interact. energy: -0.905 local terms energy: -144.543920 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -33.736 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: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -406.493539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.493539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.709326 (E_RNA) where: Base-Base interactions energy: -282.284 where: short stacking energy: -117.053 Base-Backbone interact. energy: -0.554 local terms energy: -123.870840 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -414.545064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.545064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.665837 (E_RNA) where: Base-Base interactions energy: -278.930 where: short stacking energy: -116.599 Base-Backbone interact. energy: 0.936 local terms energy: -136.672138 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -408.254754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.254754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.310204 (E_RNA) where: Base-Base interactions energy: -284.796 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.478 local terms energy: -123.035986 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -35.442 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -391.104633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.104633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.600473 (E_RNA) where: Base-Base interactions energy: -267.588 where: short stacking energy: -114.879 Base-Backbone interact. energy: 0.576 local terms energy: -124.588338 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -35.453 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: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -478.773469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.773469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.866990 (E_RNA) where: Base-Base interactions energy: -318.740 where: short stacking energy: -149.334 Base-Backbone interact. energy: -0.615 local terms energy: -159.512205 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -467.999032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.999032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.206770 (E_RNA) where: Base-Base interactions energy: -312.151 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.180 local terms energy: -155.875451 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -42.586 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -453.769370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.769370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.026676 (E_RNA) where: Base-Base interactions energy: -298.378 where: short stacking energy: -136.646 Base-Backbone interact. energy: -0.277 local terms energy: -155.371378 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -451.928034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.928034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.004895 (E_RNA) where: Base-Base interactions energy: -303.123 where: short stacking energy: -138.956 Base-Backbone interact. energy: 0.497 local terms energy: -149.379097 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -439.442407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.442407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.782277 (E_RNA) where: Base-Base interactions energy: -300.707 where: short stacking energy: -135.305 Base-Backbone interact. energy: -0.454 local terms energy: -138.621340 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -435.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.278520 (E_RNA) where: Base-Base interactions energy: -289.225 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.059 local terms energy: -145.994453 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -43.271 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: 136 Temperature: 1.200000 Total energy: -406.732218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.732218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.822217 (E_RNA) where: Base-Base interactions energy: -270.070 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.871 local terms energy: -135.881813 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -32.075 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -407.574154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.574154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.757291 (E_RNA) where: Base-Base interactions energy: -272.835 where: short stacking energy: -122.889 Base-Backbone interact. energy: 1.167 local terms energy: -136.089159 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -399.802659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.802659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.917905 (E_RNA) where: Base-Base interactions energy: -276.476 where: short stacking energy: -125.034 Base-Backbone interact. energy: -0.167 local terms energy: -123.274612 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -34.409 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -360.790769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.790769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.359851 (E_RNA) where: Base-Base interactions energy: -257.538 where: short stacking energy: -105.661 Base-Backbone interact. energy: -0.503 local terms energy: -103.318591 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -470.103303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.103303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.352547 (E_RNA) where: Base-Base interactions energy: -313.780 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.086 local terms energy: -156.486852 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -37.452 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -469.581225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.581225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.838309 (E_RNA) where: Base-Base interactions energy: -324.936 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.047 local terms energy: -144.856085 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -471.900627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.900627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.012990 (E_RNA) where: Base-Base interactions energy: -317.795 where: short stacking energy: -149.245 Base-Backbone interact. energy: 1.037 local terms energy: -155.254804 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -40.836 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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -453.877975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.877975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.968769 (E_RNA) where: Base-Base interactions energy: -311.980 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.326 local terms energy: -141.663080 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -43.985 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -435.992111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.992111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.242466 (E_RNA) where: Base-Base interactions energy: -300.813 where: short stacking energy: -130.956 Base-Backbone interact. energy: 1.539 local terms energy: -136.969030 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -427.446771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.446771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.853046 (E_RNA) where: Base-Base interactions energy: -284.172 where: short stacking energy: -123.305 Base-Backbone interact. energy: -0.218 local terms energy: -143.463343 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -36.219 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: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -403.630992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.630992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.993167 (E_RNA) where: Base-Base interactions energy: -273.739 where: short stacking energy: -115.985 Base-Backbone interact. energy: -0.920 local terms energy: -129.334435 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -33.050 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: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -408.884267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.884267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.151192 (E_RNA) where: Base-Base interactions energy: -290.607 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.467 local terms energy: -118.077025 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -30.674 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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -396.733256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.733256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.855067 (E_RNA) where: Base-Base interactions energy: -276.921 where: short stacking energy: -118.689 Base-Backbone interact. energy: -0.664 local terms energy: -119.269933 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -37.420 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -354.703037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.703037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.825911 (E_RNA) where: Base-Base interactions energy: -248.962 where: short stacking energy: -102.506 Base-Backbone interact. energy: 1.630 local terms energy: -107.494777 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -25.634 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: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -480.454410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.454410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.525732 (E_RNA) where: Base-Base interactions energy: -320.564 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.119 local terms energy: -159.842040 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -468.143870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.143870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.365275 (E_RNA) where: Base-Base interactions energy: -315.403 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.181 local terms energy: -152.781288 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -456.655309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.655309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.655309 (E_RNA) where: Base-Base interactions energy: -315.728 where: short stacking energy: -140.873 Base-Backbone interact. energy: -0.879 local terms energy: -140.048324 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -40.510 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: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -436.838653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.838653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.723541 (E_RNA) where: Base-Base interactions energy: -293.982 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.357 local terms energy: -143.384849 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -39.591 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -440.740621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.740621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.772353 (E_RNA) where: Base-Base interactions energy: -300.286 where: short stacking energy: -136.911 Base-Backbone interact. energy: -0.205 local terms energy: -140.282075 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -442.056721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.056721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.356410 (E_RNA) where: Base-Base interactions energy: -302.326 where: short stacking energy: -131.578 Base-Backbone interact. energy: -0.406 local terms energy: -139.624810 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -39.128 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: 138 Temperature: 1.200000 Total energy: -419.900550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.900550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.447414 (E_RNA) where: Base-Base interactions energy: -281.171 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.282 local terms energy: -138.994814 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -33.984 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: 138 Temperature: 1.250000 Total energy: -434.019773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.019773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.504803 (E_RNA) where: Base-Base interactions energy: -302.375 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.797 local terms energy: -131.332543 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -40.079 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -406.857502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.857502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.195731 (E_RNA) where: Base-Base interactions energy: -274.039 where: short stacking energy: -117.994 Base-Backbone interact. energy: -0.134 local terms energy: -133.022870 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -353.088589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.088589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.319763 (E_RNA) where: Base-Base interactions energy: -230.763 where: short stacking energy: -103.114 Base-Backbone interact. energy: -1.369 local terms energy: -121.187866 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -27.523 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: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -488.045942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.045942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.565091 (E_RNA) where: Base-Base interactions energy: -333.932 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.027 local terms energy: -154.605851 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.746 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: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -468.364591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.364591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.677025 (E_RNA) where: Base-Base interactions energy: -317.940 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.236 local terms energy: -150.500656 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -458.870734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.870734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.316344 (E_RNA) where: Base-Base interactions energy: -309.704 where: short stacking energy: -135.375 Base-Backbone interact. energy: -0.557 local terms energy: -149.055283 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -40.176 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -454.220267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.220267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.546560 (E_RNA) where: Base-Base interactions energy: -308.533 where: short stacking energy: -139.130 Base-Backbone interact. energy: -0.157 local terms energy: -145.856538 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -39.582 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: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -432.336041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.336041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.544018 (E_RNA) where: Base-Base interactions energy: -296.376 where: short stacking energy: -133.908 Base-Backbone interact. energy: -0.279 local terms energy: -135.888827 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -35.066 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: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -433.515734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.515734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.946101 (E_RNA) where: Base-Base interactions energy: -290.239 where: short stacking energy: -130.109 Base-Backbone interact. energy: 0.961 local terms energy: -144.668073 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -406.518127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.518127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.708085 (E_RNA) where: Base-Base interactions energy: -274.571 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.533 local terms energy: -131.604160 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -37.013 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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -414.257075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.257075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.500262 (E_RNA) where: Base-Base interactions energy: -283.922 where: short stacking energy: -126.647 Base-Backbone interact. energy: 0.534 local terms energy: -131.112155 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -35.928 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: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -386.907954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.907954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.233016 (E_RNA) where: Base-Base interactions energy: -261.486 where: short stacking energy: -113.981 Base-Backbone interact. energy: -0.480 local terms energy: -125.266750 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -32.262 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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -373.644426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.644426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.625333 (E_RNA) where: Base-Base interactions energy: -257.064 where: short stacking energy: -103.331 Base-Backbone interact. energy: -0.125 local terms energy: -117.437313 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -28.211 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -467.755384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.755384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.838271 (E_RNA) where: Base-Base interactions energy: -312.446 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.135 local terms energy: -155.257738 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -467.315408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.315408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.383163 (E_RNA) where: Base-Base interactions energy: -323.550 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.318 local terms energy: -143.514583 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -455.528104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.528104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.586007 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -138.088 Base-Backbone interact. energy: -0.044 local terms energy: -149.097853 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -42.325 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: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -438.475195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.475195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.667942 (E_RNA) where: Base-Base interactions energy: -300.998 where: short stacking energy: -142.684 Base-Backbone interact. energy: -0.371 local terms energy: -137.298816 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -422.538567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.538567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.745251 (E_RNA) where: Base-Base interactions energy: -287.098 where: short stacking energy: -128.087 Base-Backbone interact. energy: -0.382 local terms energy: -135.265080 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -439.415621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.415621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.603501 (E_RNA) where: Base-Base interactions energy: -294.687 where: short stacking energy: -126.871 Base-Backbone interact. energy: -0.204 local terms energy: -144.712259 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -34.837 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: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -417.538797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.538797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.960988 (E_RNA) where: Base-Base interactions energy: -278.210 where: short stacking energy: -124.275 Base-Backbone interact. energy: -0.301 local terms energy: -139.449270 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -412.828796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.828796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.157852 (E_RNA) where: Base-Base interactions energy: -280.209 where: short stacking energy: -120.158 Base-Backbone interact. energy: -0.205 local terms energy: -132.744581 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -30.914 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -394.726720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.726720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.366291 (E_RNA) where: Base-Base interactions energy: -261.788 where: short stacking energy: -117.436 Base-Backbone interact. energy: 0.768 local terms energy: -134.346361 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -32.812 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: 140 Temperature: 1.350000 Total energy: -385.227292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.227292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.537822 (E_RNA) where: Base-Base interactions energy: -259.074 where: short stacking energy: -113.087 Base-Backbone interact. energy: 0.106 local terms energy: -126.570271 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -32.178 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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -481.689893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.689893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.834938 (E_RNA) where: Base-Base interactions energy: -327.732 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.362 local terms energy: -153.740722 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -41.174 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -468.650053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.650053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.864635 (E_RNA) where: Base-Base interactions energy: -318.603 where: short stacking energy: -141.980 Base-Backbone interact. energy: -0.001 local terms energy: -150.260889 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -464.291785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.291785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.513044 (E_RNA) where: Base-Base interactions energy: -306.969 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.093 local terms energy: -157.450200 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -444.519968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.519968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.685301 (E_RNA) where: Base-Base interactions energy: -297.905 where: short stacking energy: -126.761 Base-Backbone interact. energy: -0.759 local terms energy: -146.021870 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -443.378035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.378035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.488381 (E_RNA) where: Base-Base interactions energy: -299.768 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.341 local terms energy: -143.379485 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -38.521 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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -436.230571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.230571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.681607 (E_RNA) where: Base-Base interactions energy: -302.528 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.438 local terms energy: -133.715989 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.804 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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -405.965495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.965495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.254779 (E_RNA) where: Base-Base interactions energy: -279.365 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.738 local terms energy: -126.151672 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -31.831 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: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -382.321987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.321987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.555741 (E_RNA) where: Base-Base interactions energy: -260.192 where: short stacking energy: -114.775 Base-Backbone interact. energy: -0.112 local terms energy: -122.252185 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -31.002 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: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -395.175960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.175960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.947119 (E_RNA) where: Base-Base interactions energy: -258.166 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.095 local terms energy: -137.686389 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -33.564 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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -379.020181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.020181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.444153 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -106.948 Base-Backbone interact. energy: -0.126 local terms energy: -125.593999 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -35.276 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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -483.012221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.012221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.387654 (E_RNA) where: Base-Base interactions energy: -323.875 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.175 local terms energy: -159.337755 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -470.303239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.303239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.426996 (E_RNA) where: Base-Base interactions energy: -317.615 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.014 local terms energy: -152.798349 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -457.587580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.587580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.796275 (E_RNA) where: Base-Base interactions energy: -316.417 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.132 local terms energy: -141.247605 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -37.013 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: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -444.154086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.154086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.800046 (E_RNA) where: Base-Base interactions energy: -302.224 where: short stacking energy: -139.270 Base-Backbone interact. energy: -0.016 local terms energy: -142.559437 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -436.784512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.784512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.711057 (E_RNA) where: Base-Base interactions energy: -295.843 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.689 local terms energy: -141.179125 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -445.409169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.409169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.859449 (E_RNA) where: Base-Base interactions energy: -302.929 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.006 local terms energy: -142.923736 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -42.873 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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -425.929242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.929242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.930030 (E_RNA) where: Base-Base interactions energy: -291.775 where: short stacking energy: -119.699 Base-Backbone interact. energy: -0.031 local terms energy: -134.123320 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -380.538854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.538854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.717019 (E_RNA) where: Base-Base interactions energy: -263.921 where: short stacking energy: -116.178 Base-Backbone interact. energy: 1.438 local terms energy: -118.233334 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -30.519 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: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -368.954138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.954138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.243151 (E_RNA) where: Base-Base interactions energy: -245.417 where: short stacking energy: -99.194 Base-Backbone interact. energy: -0.212 local terms energy: -123.614038 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -34.758 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: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -366.517489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.517489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.969162 (E_RNA) where: Base-Base interactions energy: -245.258 where: short stacking energy: -101.969 Base-Backbone interact. energy: -0.555 local terms energy: -121.156280 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -27.687 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: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -484.711048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.711048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.207731 (E_RNA) where: Base-Base interactions energy: -324.031 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.040 local terms energy: -161.136983 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -472.233700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.233700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.284207 (E_RNA) where: Base-Base interactions energy: -320.741 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.470 local terms energy: -151.073197 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -454.255324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.255324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.548172 (E_RNA) where: Base-Base interactions energy: -306.712 where: short stacking energy: -143.772 Base-Backbone interact. energy: -0.296 local terms energy: -147.539736 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -44.097 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -449.440069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.440069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.551827 (E_RNA) where: Base-Base interactions energy: -303.643 where: short stacking energy: -145.312 Base-Backbone interact. energy: 1.388 local terms energy: -147.296964 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -449.626162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.626162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.961879 (E_RNA) where: Base-Base interactions energy: -305.075 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.248 local terms energy: -144.638508 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -38.022 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -438.733598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.733598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.051758 (E_RNA) where: Base-Base interactions energy: -292.625 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.082 local terms energy: -146.344419 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -39.534 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: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -417.402447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.402447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.608622 (E_RNA) where: Base-Base interactions energy: -268.946 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.229 local terms energy: -148.433346 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -384.190252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.190252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.689725 (E_RNA) where: Base-Base interactions energy: -256.754 where: short stacking energy: -122.456 Base-Backbone interact. energy: -0.370 local terms energy: -127.564901 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -32.821 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: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -379.912622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.912622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.827530 (E_RNA) where: Base-Base interactions energy: -275.461 where: short stacking energy: -125.841 Base-Backbone interact. energy: -0.045 local terms energy: -105.321523 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: -34.840 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -379.814813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.814813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.075401 (E_RNA) where: Base-Base interactions energy: -258.931 where: short stacking energy: -101.132 Base-Backbone interact. energy: -0.295 local terms energy: -120.848806 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -27.069 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -471.227717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.227717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.448441 (E_RNA) where: Base-Base interactions energy: -319.438 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.925 local terms energy: -151.084821 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -40.770 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -472.747856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.747856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.824178 (E_RNA) where: Base-Base interactions energy: -318.940 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.018 local terms energy: -153.866738 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -452.710401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.710401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.958564 (E_RNA) where: Base-Base interactions energy: -304.605 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.588 local terms energy: -147.765173 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -39.486 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -449.497407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.497407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.202509 (E_RNA) where: Base-Base interactions energy: -302.758 where: short stacking energy: -142.427 Base-Backbone interact. energy: -0.021 local terms energy: -147.422941 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -424.624073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.624073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.879757 (E_RNA) where: Base-Base interactions energy: -286.379 where: short stacking energy: -119.833 Base-Backbone interact. energy: 0.182 local terms energy: -138.682658 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -27.923 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -433.166012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.166012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.502009 (E_RNA) where: Base-Base interactions energy: -295.027 where: short stacking energy: -131.815 Base-Backbone interact. energy: -0.017 local terms energy: -138.457689 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -38.853 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: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -415.271259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.271259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.852184 (E_RNA) where: Base-Base interactions energy: -281.588 where: short stacking energy: -118.128 Base-Backbone interact. energy: 0.807 local terms energy: -135.071198 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -32.426 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -407.540041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.540041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.783370 (E_RNA) where: Base-Base interactions energy: -268.966 where: short stacking energy: -112.144 Base-Backbone interact. energy: -0.809 local terms energy: -138.008267 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -33.216 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: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -406.273783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.273783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.401657 (E_RNA) where: Base-Base interactions energy: -278.396 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.598 local terms energy: -127.407402 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -34.231 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: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -358.485619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.485619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.760122 (E_RNA) where: Base-Base interactions energy: -247.086 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.397 local terms energy: -111.277620 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -27.385 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: 145 Temperature: 0.900000 Total energy: -469.483572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.483572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.677270 (E_RNA) where: Base-Base interactions energy: -314.058 where: short stacking energy: -144.655 Base-Backbone interact. energy: -0.044 local terms energy: -155.575635 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -469.950514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.950514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.994776 (E_RNA) where: Base-Base interactions energy: -321.246 where: short stacking energy: -147.789 Base-Backbone interact. energy: -0.280 local terms energy: -149.468744 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -47.208 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: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -458.903507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.903507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.216130 (E_RNA) where: Base-Base interactions energy: -309.219 where: short stacking energy: -143.435 Base-Backbone interact. energy: -1.059 local terms energy: -148.937654 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -41.418 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -444.110906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.110906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.376698 (E_RNA) where: Base-Base interactions energy: -295.641 where: short stacking energy: -132.343 Base-Backbone interact. energy: -1.710 local terms energy: -147.026135 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -440.720776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.720776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.462992 (E_RNA) where: Base-Base interactions energy: -302.901 where: short stacking energy: -134.836 Base-Backbone interact. energy: 2.084 local terms energy: -140.646239 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -436.720852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.720852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.988520 (E_RNA) where: Base-Base interactions energy: -289.108 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.261 local terms energy: -148.619488 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -416.664030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.664030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.180636 (E_RNA) where: Base-Base interactions energy: -282.784 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.664 local terms energy: -133.733161 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -36.448 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: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -408.374611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.374611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.235788 (E_RNA) where: Base-Base interactions energy: -285.522 where: short stacking energy: -122.395 Base-Backbone interact. energy: 1.475 local terms energy: -125.189638 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -367.848074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.848074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.175567 (E_RNA) where: Base-Base interactions energy: -249.219 where: short stacking energy: -114.494 Base-Backbone interact. energy: -1.324 local terms energy: -117.631943 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -371.017496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.017496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.320247 (E_RNA) where: Base-Base interactions energy: -255.799 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.429 local terms energy: -115.092359 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -28.519 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -477.947906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.947906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.137578 (E_RNA) where: Base-Base interactions energy: -325.380 where: short stacking energy: -147.258 Base-Backbone interact. energy: -1.361 local terms energy: -151.396701 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -43.366 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: 146 Temperature: 0.950000 Total energy: -448.085031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.085031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.195255 (E_RNA) where: Base-Base interactions energy: -303.731 where: short stacking energy: -135.644 Base-Backbone interact. energy: -0.217 local terms energy: -144.247102 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -455.158015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.158015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.376899 (E_RNA) where: Base-Base interactions energy: -308.794 where: short stacking energy: -143.091 Base-Backbone interact. energy: 0.052 local terms energy: -146.635444 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -42.690 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -443.755888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.755888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.764195 (E_RNA) where: Base-Base interactions energy: -303.296 where: short stacking energy: -133.442 Base-Backbone interact. energy: -0.275 local terms energy: -140.193498 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -41.295 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: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -434.891049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.891049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.210302 (E_RNA) where: Base-Base interactions energy: -294.575 where: short stacking energy: -121.662 Base-Backbone interact. energy: 0.975 local terms energy: -141.610657 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -36.330 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -433.596893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.596893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.880919 (E_RNA) where: Base-Base interactions energy: -298.814 where: short stacking energy: -125.355 Base-Backbone interact. energy: -0.115 local terms energy: -134.951668 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -405.782124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.782124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.158407 (E_RNA) where: Base-Base interactions energy: -277.223 where: short stacking energy: -118.783 Base-Backbone interact. energy: -0.459 local terms energy: -128.476858 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -32.744 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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -428.526886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.526886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.716403 (E_RNA) where: Base-Base interactions energy: -286.292 where: short stacking energy: -121.799 Base-Backbone interact. energy: -0.257 local terms energy: -142.167536 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -35.215 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -395.608461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.608461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.229868 (E_RNA) where: Base-Base interactions energy: -267.685 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.358 local terms energy: -128.186668 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -32.047 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: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -374.618881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.618881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.869058 (E_RNA) where: Base-Base interactions energy: -257.911 where: short stacking energy: -112.269 Base-Backbone interact. energy: -0.314 local terms energy: -116.644202 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -30.544 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: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -477.924300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.924300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.203852 (E_RNA) where: Base-Base interactions energy: -323.973 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.452 local terms energy: -153.778402 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -47.675 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -470.194940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.194940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.437043 (E_RNA) where: Base-Base interactions energy: -315.525 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.440 local terms energy: -154.472039 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -461.573382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.573382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.733728 (E_RNA) where: Base-Base interactions energy: -314.651 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.177 local terms energy: -146.905748 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -451.358402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.358402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.378099 (E_RNA) where: Base-Base interactions energy: -316.724 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.184 local terms energy: -134.469751 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -37.126 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: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -452.748012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.748012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.750587 (E_RNA) where: Base-Base interactions energy: -300.022 where: short stacking energy: -136.720 Base-Backbone interact. energy: 1.415 local terms energy: -154.143653 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -434.680964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.680964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.009404 (E_RNA) where: Base-Base interactions energy: -305.618 where: short stacking energy: -144.863 Base-Backbone interact. energy: -0.311 local terms energy: -129.080783 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -39.816 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: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -405.886891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.886891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.309667 (E_RNA) where: Base-Base interactions energy: -276.832 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.717 local terms energy: -128.760892 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -32.242 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -416.714422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.714422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.451982 (E_RNA) where: Base-Base interactions energy: -294.731 where: short stacking energy: -127.370 Base-Backbone interact. energy: -0.003 local terms energy: -122.717096 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -36.272 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -414.080824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.080824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.145159 (E_RNA) where: Base-Base interactions energy: -288.150 where: short stacking energy: -131.012 Base-Backbone interact. energy: -0.023 local terms energy: -125.972011 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -387.264345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.264345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.921110 (E_RNA) where: Base-Base interactions energy: -269.346 where: short stacking energy: -122.242 Base-Backbone interact. energy: -0.896 local terms energy: -117.679346 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -32.065 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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -481.619276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.619276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.771053 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.018 local terms energy: -159.550788 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -465.894859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.894859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.086604 (E_RNA) where: Base-Base interactions energy: -313.848 where: short stacking energy: -149.411 Base-Backbone interact. energy: 0.236 local terms energy: -152.474967 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -469.097864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.097864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.444708 (E_RNA) where: Base-Base interactions energy: -314.510 where: short stacking energy: -137.083 Base-Backbone interact. energy: 0.017 local terms energy: -154.951138 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -412.610555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.610555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.802354 (E_RNA) where: Base-Base interactions energy: -271.791 where: short stacking energy: -122.604 Base-Backbone interact. energy: -0.339 local terms energy: -140.671872 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -29.878 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -441.949265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.949265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.059024 (E_RNA) where: Base-Base interactions energy: -296.102 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.258 local terms energy: -145.698799 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -44.243 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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -424.992729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.992729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.433121 (E_RNA) where: Base-Base interactions energy: -288.133 where: short stacking energy: -132.725 Base-Backbone interact. energy: -0.342 local terms energy: -136.958664 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -41.161 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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -425.276047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.276047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.485085 (E_RNA) where: Base-Base interactions energy: -290.056 where: short stacking energy: -124.595 Base-Backbone interact. energy: -0.121 local terms energy: -135.308629 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -41.920 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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -413.119267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.119267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.464438 (E_RNA) where: Base-Base interactions energy: -286.460 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.020 local terms energy: -126.984885 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -34.688 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -410.594279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.594279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.791008 (E_RNA) where: Base-Base interactions energy: -264.829 where: short stacking energy: -103.472 Base-Backbone interact. energy: -0.691 local terms energy: -145.270771 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -35.739 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -369.693560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.693560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.631436 (E_RNA) where: Base-Base interactions energy: -255.045 where: short stacking energy: -113.885 Base-Backbone interact. energy: -0.328 local terms energy: -115.259033 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -30.878 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -482.011667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.011667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.262729 (E_RNA) where: Base-Base interactions energy: -322.275 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.016 local terms energy: -159.971738 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.106 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -476.325749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.325749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.762328 (E_RNA) where: Base-Base interactions energy: -325.437 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.004 local terms energy: -151.320852 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -44.424 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -469.849255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.849255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.011045 (E_RNA) where: Base-Base interactions energy: -322.798 where: short stacking energy: -148.020 Base-Backbone interact. energy: 0.715 local terms energy: -147.927693 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -450.315660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.315660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.401673 (E_RNA) where: Base-Base interactions energy: -310.230 where: short stacking energy: -133.603 Base-Backbone interact. energy: -1.046 local terms energy: -139.125969 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -399.352917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.352917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.557280 (E_RNA) where: Base-Base interactions energy: -263.007 where: short stacking energy: -118.939 Base-Backbone interact. energy: 0.363 local terms energy: -136.913435 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -428.714627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.714627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.825707 (E_RNA) where: Base-Base interactions energy: -292.410 where: short stacking energy: -129.323 Base-Backbone interact. energy: -0.339 local terms energy: -136.076492 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -405.870117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.870117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.418964 (E_RNA) where: Base-Base interactions energy: -277.386 where: short stacking energy: -122.916 Base-Backbone interact. energy: -0.300 local terms energy: -128.732412 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -30.459 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -425.794162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.794162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.936657 (E_RNA) where: Base-Base interactions energy: -294.076 where: short stacking energy: -126.369 Base-Backbone interact. energy: -0.793 local terms energy: -131.067577 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -38.227 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -404.541931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.541931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.604023 (E_RNA) where: Base-Base interactions energy: -273.896 where: short stacking energy: -114.525 Base-Backbone interact. energy: -0.625 local terms energy: -130.083177 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -30.688 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -329.213906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.213906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.794242 (E_RNA) where: Base-Base interactions energy: -227.443 where: short stacking energy: -97.229 Base-Backbone interact. energy: -0.787 local terms energy: -102.564923 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -473.814720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.814720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.271998 (E_RNA) where: Base-Base interactions energy: -314.466 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.351 local terms energy: -159.454809 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -42.661 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -464.657837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.657837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.749949 (E_RNA) where: Base-Base interactions energy: -315.602 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.184 local terms energy: -148.963657 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -37.856 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -458.707619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.707619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.118533 (E_RNA) where: Base-Base interactions energy: -314.638 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.025 local terms energy: -144.454904 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -42.324 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -458.542104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.542104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.018380 (E_RNA) where: Base-Base interactions energy: -306.645 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.089 local terms energy: -152.285074 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -42.583 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: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -441.916567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.916567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.096187 (E_RNA) where: Base-Base interactions energy: -294.139 where: short stacking energy: -137.816 Base-Backbone interact. energy: -0.195 local terms energy: -147.762639 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -381.682426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.682426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.949936 (E_RNA) where: Base-Base interactions energy: -260.769 where: short stacking energy: -110.247 Base-Backbone interact. energy: -0.954 local terms energy: -120.226953 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -417.459254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.459254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.994305 (E_RNA) where: Base-Base interactions energy: -278.333 where: short stacking energy: -121.649 Base-Backbone interact. energy: 0.064 local terms energy: -139.725039 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -386.804543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.804543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.249607 (E_RNA) where: Base-Base interactions energy: -251.062 where: short stacking energy: -114.119 Base-Backbone interact. energy: -0.314 local terms energy: -135.872870 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -34.119 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -396.637980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.637980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.022118 (E_RNA) where: Base-Base interactions energy: -258.189 where: short stacking energy: -117.986 Base-Backbone interact. energy: -0.605 local terms energy: -138.227740 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -32.361 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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -346.822092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.822092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.327712 (E_RNA) where: Base-Base interactions energy: -226.753 where: short stacking energy: -98.090 Base-Backbone interact. energy: 0.383 local terms energy: -120.958168 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -20.951 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: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -477.030351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.030351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.337456 (E_RNA) where: Base-Base interactions energy: -315.661 where: short stacking energy: -139.731 Base-Backbone interact. energy: -0.017 local terms energy: -161.660424 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -43.816 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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -479.507207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.507207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.588982 (E_RNA) where: Base-Base interactions energy: -319.187 where: short stacking energy: -148.976 Base-Backbone interact. energy: -0.120 local terms energy: -160.281987 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -461.773172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.773172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.144021 (E_RNA) where: Base-Base interactions energy: -310.290 where: short stacking energy: -140.711 Base-Backbone interact. energy: -0.063 local terms energy: -151.790856 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -43.925 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -472.097242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.097242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.502326 (E_RNA) where: Base-Base interactions energy: -310.819 where: short stacking energy: -143.106 Base-Backbone interact. energy: -0.243 local terms energy: -161.440838 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -45.844 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: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -443.762793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.762793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.049694 (E_RNA) where: Base-Base interactions energy: -299.004 where: short stacking energy: -132.270 Base-Backbone interact. energy: -0.013 local terms energy: -145.033189 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -437.878817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.878817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.981833 (E_RNA) where: Base-Base interactions energy: -288.573 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.767 local terms energy: -148.642243 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -37.616 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: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -381.476412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.476412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.500897 (E_RNA) where: Base-Base interactions energy: -257.229 where: short stacking energy: -110.884 Base-Backbone interact. energy: -0.489 local terms energy: -123.782196 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -25.019 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: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -407.678013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.678013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.130424 (E_RNA) where: Base-Base interactions energy: -275.281 where: short stacking energy: -118.413 Base-Backbone interact. energy: -1.141 local terms energy: -131.708035 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -35.565 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: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -376.958405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.958405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.327346 (E_RNA) where: Base-Base interactions energy: -259.243 where: short stacking energy: -121.809 Base-Backbone interact. energy: -0.202 local terms energy: -117.882127 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -35.176 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -362.711575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.711575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.935711 (E_RNA) where: Base-Base interactions energy: -249.409 where: short stacking energy: -108.199 Base-Backbone interact. energy: -0.169 local terms energy: -113.357494 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -22.803 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: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -477.137928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.137928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.356099 (E_RNA) where: Base-Base interactions energy: -314.290 where: short stacking energy: -144.037 Base-Backbone interact. energy: -0.130 local terms energy: -162.935371 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -44.642 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: 152 Temperature: 0.950000 Total energy: -473.931751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.931751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.139143 (E_RNA) where: Base-Base interactions energy: -316.259 where: short stacking energy: -143.379 Base-Backbone interact. energy: -0.675 local terms energy: -157.205690 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -461.975927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.975927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.355656 (E_RNA) where: Base-Base interactions energy: -307.124 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.002 local terms energy: -155.229407 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -46.454 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: 152 Temperature: 1.050000 Total energy: -452.845581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.845581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.289236 (E_RNA) where: Base-Base interactions energy: -303.901 where: short stacking energy: -143.731 Base-Backbone interact. energy: 0.234 local terms energy: -149.622146 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -45.726 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: 152 Temperature: 1.100000 Total energy: -441.366712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.366712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.751213 (E_RNA) where: Base-Base interactions energy: -296.190 where: short stacking energy: -135.593 Base-Backbone interact. energy: 0.742 local terms energy: -146.302629 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -444.349009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.349009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.722259 (E_RNA) where: Base-Base interactions energy: -301.604 where: short stacking energy: -134.350 Base-Backbone interact. energy: -0.150 local terms energy: -142.967724 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -39.116 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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -425.732423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.732423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.944502 (E_RNA) where: Base-Base interactions energy: -280.323 where: short stacking energy: -127.611 Base-Backbone interact. energy: -0.015 local terms energy: -145.607044 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -367.933862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.933862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.614881 (E_RNA) where: Base-Base interactions energy: -245.082 where: short stacking energy: -105.811 Base-Backbone interact. energy: -1.056 local terms energy: -126.476478 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 4.681 (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: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -372.094230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.094230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.187170 (E_RNA) where: Base-Base interactions energy: -257.526 where: short stacking energy: -110.122 Base-Backbone interact. energy: -0.025 local terms energy: -114.636324 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -352.917798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.917798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.164728 (E_RNA) where: Base-Base interactions energy: -236.194 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.569 local terms energy: -116.401387 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -21.730 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: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -472.473051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.473051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.533684 (E_RNA) where: Base-Base interactions energy: -310.967 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.163 local terms energy: -161.404094 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -468.400700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.400700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.758472 (E_RNA) where: Base-Base interactions energy: -324.531 where: short stacking energy: -145.230 Base-Backbone interact. energy: -0.798 local terms energy: -143.429856 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -466.419707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.419707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.539017 (E_RNA) where: Base-Base interactions energy: -320.745 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.055 local terms energy: -145.739364 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -43.456 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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -434.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.749680 (E_RNA) where: Base-Base interactions energy: -288.129 where: short stacking energy: -132.286 Base-Backbone interact. energy: -0.026 local terms energy: -146.594756 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -39.278 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: 153 Temperature: 1.100000 Total energy: -457.258265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.258265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.469377 (E_RNA) where: Base-Base interactions energy: -317.380 where: short stacking energy: -142.829 Base-Backbone interact. energy: -0.034 local terms energy: -140.055036 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -39.197 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: 153 Temperature: 1.150000 Total energy: -445.022669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.022669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.782602 (E_RNA) where: Base-Base interactions energy: -297.282 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.038 local terms energy: -148.462333 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -43.223 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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -413.748011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.748011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.041460 (E_RNA) where: Base-Base interactions energy: -279.162 where: short stacking energy: -130.584 Base-Backbone interact. energy: -1.300 local terms energy: -133.579326 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -34.907 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: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -374.661574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.661574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.075579 (E_RNA) where: Base-Base interactions energy: -254.698 where: short stacking energy: -107.738 Base-Backbone interact. energy: -0.357 local terms energy: -120.020838 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -23.048 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: 153 Temperature: 1.300000 Total energy: -372.284408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.284408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.957048 (E_RNA) where: Base-Base interactions energy: -246.027 where: short stacking energy: -111.406 Base-Backbone interact. energy: -0.086 local terms energy: -126.844462 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -33.025 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: 153 Temperature: 1.350000 Total energy: -362.615904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.615904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.924765 (E_RNA) where: Base-Base interactions energy: -246.277 where: short stacking energy: -104.892 Base-Backbone interact. energy: -0.231 local terms energy: -116.416265 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -28.963 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: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -485.067758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.067758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.126459 (E_RNA) where: Base-Base interactions energy: -327.538 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.005 local terms energy: -157.583617 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -47.709 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -483.362279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.362279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.384347 (E_RNA) where: Base-Base interactions energy: -335.308 where: short stacking energy: -144.316 Base-Backbone interact. energy: -0.017 local terms energy: -148.059643 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -39.148 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: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -448.687237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.687237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.794849 (E_RNA) where: Base-Base interactions energy: -304.816 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.446 local terms energy: -143.533607 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -39.764 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -445.930872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.930872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.228033 (E_RNA) where: Base-Base interactions energy: -300.858 where: short stacking energy: -134.712 Base-Backbone interact. energy: -0.093 local terms energy: -145.276940 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -38.541 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -437.915939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.915939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.242488 (E_RNA) where: Base-Base interactions energy: -291.905 where: short stacking energy: -126.772 Base-Backbone interact. energy: -0.273 local terms energy: -146.064238 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -39.235 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: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -424.914436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.914436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.946075 (E_RNA) where: Base-Base interactions energy: -287.304 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.791 local terms energy: -136.851014 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -34.452 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: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -418.390869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.390869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.705901 (E_RNA) where: Base-Base interactions energy: -277.326 where: short stacking energy: -120.395 Base-Backbone interact. energy: 1.525 local terms energy: -142.905093 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -364.162663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.162663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.381842 (E_RNA) where: Base-Base interactions energy: -244.899 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.392 local terms energy: -119.090662 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -21.822 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: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -365.758778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.758778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.154506 (E_RNA) where: Base-Base interactions energy: -236.801 where: short stacking energy: -99.087 Base-Backbone interact. energy: -0.153 local terms energy: -129.200053 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -363.616554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.616554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.863804 (E_RNA) where: Base-Base interactions energy: -254.436 where: short stacking energy: -106.525 Base-Backbone interact. energy: -0.025 local terms energy: -109.402889 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -20.741 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -485.215082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.215082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.759071 (E_RNA) where: Base-Base interactions energy: -330.575 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.030 local terms energy: -155.154531 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -45.558 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: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -485.620099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.620099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.832655 (E_RNA) where: Base-Base interactions energy: -332.225 where: short stacking energy: -138.391 Base-Backbone interact. energy: 0.461 local terms energy: -154.067757 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -42.349 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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -459.060395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.060395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.361625 (E_RNA) where: Base-Base interactions energy: -313.535 where: short stacking energy: -153.176 Base-Backbone interact. energy: 0.658 local terms energy: -146.485374 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -42.385 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -448.938424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.938424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.964493 (E_RNA) where: Base-Base interactions energy: -301.374 where: short stacking energy: -140.212 Base-Backbone interact. energy: -0.009 local terms energy: -147.581003 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -40.471 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: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -429.058898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.058898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.226092 (E_RNA) where: Base-Base interactions energy: -287.377 where: short stacking energy: -130.722 Base-Backbone interact. energy: 0.851 local terms energy: -142.700219 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -39.948 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: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -414.603784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.603784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.093838 (E_RNA) where: Base-Base interactions energy: -280.323 where: short stacking energy: -122.353 Base-Backbone interact. energy: 0.342 local terms energy: -135.112292 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -37.024 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -394.410983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.410983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.501790 (E_RNA) where: Base-Base interactions energy: -268.176 where: short stacking energy: -105.793 Base-Backbone interact. energy: -0.555 local terms energy: -125.770733 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -27.596 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: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -374.827776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.827776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.088381 (E_RNA) where: Base-Base interactions energy: -249.659 where: short stacking energy: -107.551 Base-Backbone interact. energy: -0.130 local terms energy: -125.299520 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -25.992 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: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -369.171808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.171808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.909056 (E_RNA) where: Base-Base interactions energy: -249.416 where: short stacking energy: -105.008 Base-Backbone interact. energy: -0.115 local terms energy: -120.378583 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -344.469741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.469741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.930652 (E_RNA) where: Base-Base interactions energy: -242.991 where: short stacking energy: -99.939 Base-Backbone interact. energy: 1.835 local terms energy: -103.774148 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -24.322 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: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -481.638185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.638185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.720754 (E_RNA) where: Base-Base interactions energy: -335.593 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.294 local terms energy: -145.834522 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -37.364 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -459.770032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.770032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.969399 (E_RNA) where: Base-Base interactions energy: -308.737 where: short stacking energy: -139.804 Base-Backbone interact. energy: -0.042 local terms energy: -151.190044 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -39.757 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -462.123280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.123280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.152149 (E_RNA) where: Base-Base interactions energy: -320.641 where: short stacking energy: -152.033 Base-Backbone interact. energy: 0.877 local terms energy: -142.388352 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -451.670234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.670234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.720368 (E_RNA) where: Base-Base interactions energy: -304.448 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.150 local terms energy: -147.122087 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -45.396 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: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -467.877706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.877706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.180759 (E_RNA) where: Base-Base interactions energy: -317.887 where: short stacking energy: -147.431 Base-Backbone interact. energy: -0.166 local terms energy: -150.127440 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -40.128 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: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -426.864895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.864895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.342017 (E_RNA) where: Base-Base interactions energy: -297.259 where: short stacking energy: -126.697 Base-Backbone interact. energy: -0.091 local terms energy: -129.991864 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -428.588391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.588391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.973396 (E_RNA) where: Base-Base interactions energy: -279.047 where: short stacking energy: -127.096 Base-Backbone interact. energy: -0.723 local terms energy: -149.203290 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -36.910 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: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -366.080838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.080838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.419888 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.627 local terms energy: -118.633800 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -391.124738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.124738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.397106 (E_RNA) where: Base-Base interactions energy: -272.814 where: short stacking energy: -120.450 Base-Backbone interact. energy: -0.155 local terms energy: -118.427486 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -28.735 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: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -357.367854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.367854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.508893 (E_RNA) where: Base-Base interactions energy: -237.555 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.110 local terms energy: -119.844158 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -30.094 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: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -484.998613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.998613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.591207 (E_RNA) where: Base-Base interactions energy: -331.539 where: short stacking energy: -132.837 Base-Backbone interact. energy: -0.197 local terms energy: -153.855831 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -43.368 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: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -466.399256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.399256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.749458 (E_RNA) where: Base-Base interactions energy: -312.859 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.526 local terms energy: -153.364860 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -457.681654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.681654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.126736 (E_RNA) where: Base-Base interactions energy: -313.405 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.009 local terms energy: -144.712797 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -459.274026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.274026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.739759 (E_RNA) where: Base-Base interactions energy: -310.367 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.139 local terms energy: -149.234130 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -37.927 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: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -447.533596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.533596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.728186 (E_RNA) where: Base-Base interactions energy: -298.036 where: short stacking energy: -134.163 Base-Backbone interact. energy: -0.675 local terms energy: -149.017524 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -432.574028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.574028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.857202 (E_RNA) where: Base-Base interactions energy: -299.847 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.110 local terms energy: -132.899791 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -415.534936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.534936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.799568 (E_RNA) where: Base-Base interactions energy: -293.964 where: short stacking energy: -122.284 Base-Backbone interact. energy: -0.007 local terms energy: -121.828195 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -39.643 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -392.031361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.031361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.284945 (E_RNA) where: Base-Base interactions energy: -266.154 where: short stacking energy: -119.948 Base-Backbone interact. energy: -0.106 local terms energy: -126.024932 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -32.788 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: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -363.632036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.632036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.977995 (E_RNA) where: Base-Base interactions energy: -252.848 where: short stacking energy: -100.663 Base-Backbone interact. energy: -0.104 local terms energy: -111.026046 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -23.408 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: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -361.618577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.956818 (E_RNA) where: Base-Base interactions energy: -249.375 where: short stacking energy: -105.511 Base-Backbone interact. energy: -0.185 local terms energy: -112.396594 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -28.542 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: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -475.882549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.882549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.272572 (E_RNA) where: Base-Base interactions energy: -314.911 where: short stacking energy: -135.944 Base-Backbone interact. energy: -0.067 local terms energy: -161.294674 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -459.797756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.797756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.894715 (E_RNA) where: Base-Base interactions energy: -308.207 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.174 local terms energy: -151.513760 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -452.176115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.176115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.471162 (E_RNA) where: Base-Base interactions energy: -317.792 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.059 local terms energy: -134.619788 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -41.693 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: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -458.308867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.308867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.599544 (E_RNA) where: Base-Base interactions energy: -319.155 where: short stacking energy: -140.447 Base-Backbone interact. energy: -1.438 local terms energy: -138.006024 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -40.632 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -435.584692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.584692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.823734 (E_RNA) where: Base-Base interactions energy: -288.207 where: short stacking energy: -133.860 Base-Backbone interact. energy: -0.185 local terms energy: -147.431992 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -43.433 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: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -425.641517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.641517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.039560 (E_RNA) where: Base-Base interactions energy: -293.822 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.252 local terms energy: -131.966027 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -35.875 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: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -425.457583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.457583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.690238 (E_RNA) where: Base-Base interactions energy: -280.109 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.192 local terms energy: -145.389101 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -36.841 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: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -390.832210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.832210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.980800 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.726 local terms energy: -127.535394 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -32.302 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: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -365.412826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.412826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.552296 (E_RNA) where: Base-Base interactions energy: -246.328 where: short stacking energy: -100.956 Base-Backbone interact. energy: -0.141 local terms energy: -119.083259 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -25.389 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: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -360.088281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.088281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.212759 (E_RNA) where: Base-Base interactions energy: -241.718 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.036 local terms energy: -118.459016 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -484.848639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.848639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.981227 (E_RNA) where: Base-Base interactions energy: -323.391 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.366 local terms energy: -161.223787 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -44.308 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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -452.733145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.733145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.871350 (E_RNA) where: Base-Base interactions energy: -304.280 where: short stacking energy: -137.786 Base-Backbone interact. energy: -0.008 local terms energy: -148.583516 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -472.968608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.968608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.307966 (E_RNA) where: Base-Base interactions energy: -319.102 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.296 local terms energy: -153.909496 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.589 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: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -452.056562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.056562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.375455 (E_RNA) where: Base-Base interactions energy: -306.819 where: short stacking energy: -144.666 Base-Backbone interact. energy: -0.019 local terms energy: -145.536878 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -443.996780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.996780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.229540 (E_RNA) where: Base-Base interactions energy: -302.499 where: short stacking energy: -136.796 Base-Backbone interact. energy: -0.832 local terms energy: -140.898330 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -40.129 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -430.748103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.748103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.199661 (E_RNA) where: Base-Base interactions energy: -287.544 where: short stacking energy: -125.979 Base-Backbone interact. energy: -0.410 local terms energy: -143.245138 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -427.668964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.668964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.009022 (E_RNA) where: Base-Base interactions energy: -290.470 where: short stacking energy: -130.877 Base-Backbone interact. energy: -0.251 local terms energy: -137.288727 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -40.918 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: 159 Temperature: 1.250000 Total energy: -411.699087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.699087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.061022 (E_RNA) where: Base-Base interactions energy: -280.701 where: short stacking energy: -129.781 Base-Backbone interact. energy: 1.695 local terms energy: -133.055106 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -39.693 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -396.544111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.544111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.677337 (E_RNA) where: Base-Base interactions energy: -277.111 where: short stacking energy: -114.799 Base-Backbone interact. energy: 0.023 local terms energy: -119.589545 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -35.705 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: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -366.003307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.003307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.303098 (E_RNA) where: Base-Base interactions energy: -244.229 where: short stacking energy: -104.569 Base-Backbone interact. energy: 0.359 local terms energy: -122.432897 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -30.570 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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -466.129220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.129220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.226223 (E_RNA) where: Base-Base interactions energy: -309.854 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.005 local terms energy: -156.366871 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -475.102779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.102779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.296393 (E_RNA) where: Base-Base interactions energy: -315.541 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.003 local terms energy: -159.752583 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -447.978740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.978740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.048487 (E_RNA) where: Base-Base interactions energy: -299.635 where: short stacking energy: -131.850 Base-Backbone interact. energy: 0.178 local terms energy: -148.591316 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -40.042 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -443.742780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.742780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.943575 (E_RNA) where: Base-Base interactions energy: -303.441 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.057 local terms energy: -140.445209 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -440.500888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.500888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.734633 (E_RNA) where: Base-Base interactions energy: -289.881 where: short stacking energy: -133.370 Base-Backbone interact. energy: -0.661 local terms energy: -150.192470 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -447.943849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.943849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.261999 (E_RNA) where: Base-Base interactions energy: -306.587 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.135 local terms energy: -141.540003 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -43.606 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: 160 Temperature: 1.200000 Total energy: -410.350919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.350919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.599963 (E_RNA) where: Base-Base interactions energy: -288.039 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.049 local terms energy: -122.511960 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -38.395 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: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -414.050671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.050671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.101315 (E_RNA) where: Base-Base interactions energy: -282.399 where: short stacking energy: -122.043 Base-Backbone interact. energy: -0.042 local terms energy: -131.660153 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -38.282 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: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -382.423599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.423599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.756133 (E_RNA) where: Base-Base interactions energy: -256.190 where: short stacking energy: -105.048 Base-Backbone interact. energy: -0.212 local terms energy: -126.354044 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -22.623 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: 160 Temperature: 1.350000 Total energy: -374.188895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.188895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.757750 (E_RNA) where: Base-Base interactions energy: -253.286 where: short stacking energy: -114.684 Base-Backbone interact. energy: -0.079 local terms energy: -121.392251 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -477.325049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.325049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.448486 (E_RNA) where: Base-Base interactions energy: -318.989 where: short stacking energy: -143.737 Base-Backbone interact. energy: 2.519 local terms energy: -160.978545 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -482.098170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.098170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.170359 (E_RNA) where: Base-Base interactions energy: -325.073 where: short stacking energy: -152.237 Base-Backbone interact. energy: -1.609 local terms energy: -155.488271 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -457.307781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.307781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.365940 (E_RNA) where: Base-Base interactions energy: -313.672 where: short stacking energy: -140.692 Base-Backbone interact. energy: 0.332 local terms energy: -144.025832 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -41.234 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: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -443.707077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.707077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.477447 (E_RNA) where: Base-Base interactions energy: -299.398 where: short stacking energy: -143.407 Base-Backbone interact. energy: -0.029 local terms energy: -145.050991 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -35.167 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: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -442.509184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.509184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.595712 (E_RNA) where: Base-Base interactions energy: -295.470 where: short stacking energy: -131.559 Base-Backbone interact. energy: -0.207 local terms energy: -146.918447 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -423.320326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.320326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.669799 (E_RNA) where: Base-Base interactions energy: -292.234 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.642 local terms energy: -130.793535 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -427.896148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.896148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.093493 (E_RNA) where: Base-Base interactions energy: -290.935 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.196 local terms energy: -136.963246 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -40.719 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: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -422.068470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.068470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.230237 (E_RNA) where: Base-Base interactions energy: -305.201 where: short stacking energy: -124.021 Base-Backbone interact. energy: -0.737 local terms energy: -116.292067 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -33.732 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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -389.978609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.978609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.416943 (E_RNA) where: Base-Base interactions energy: -272.989 where: short stacking energy: -117.252 Base-Backbone interact. energy: -0.124 local terms energy: -117.304473 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -27.065 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: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -380.665362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.665362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.836077 (E_RNA) where: Base-Base interactions energy: -257.567 where: short stacking energy: -108.510 Base-Backbone interact. energy: 0.279 local terms energy: -123.548585 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -31.313 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: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -488.610563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.610563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.724960 (E_RNA) where: Base-Base interactions energy: -332.036 where: short stacking energy: -151.859 Base-Backbone interact. energy: -1.271 local terms energy: -155.417643 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -457.416285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.416285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.504424 (E_RNA) where: Base-Base interactions energy: -312.137 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.756 local terms energy: -144.611499 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -42.444 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -460.370955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.370955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.623606 (E_RNA) where: Base-Base interactions energy: -317.178 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.286 local terms energy: -143.159343 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -447.019542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.019542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.240289 (E_RNA) where: Base-Base interactions energy: -305.614 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.194 local terms energy: -141.432307 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -418.849622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.849622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.188510 (E_RNA) where: Base-Base interactions energy: -278.978 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.543 local terms energy: -139.668135 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -430.357999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.357999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.344043 (E_RNA) where: Base-Base interactions energy: -285.366 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.106 local terms energy: -145.871904 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -41.368 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -429.881051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.881051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.929583 (E_RNA) where: Base-Base interactions energy: -290.839 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.112 local terms energy: -138.978269 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -33.137 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -411.348221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.348221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.494595 (E_RNA) where: Base-Base interactions energy: -284.413 where: short stacking energy: -127.347 Base-Backbone interact. energy: -0.063 local terms energy: -127.019062 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -374.935821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.935821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.137071 (E_RNA) where: Base-Base interactions energy: -251.736 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.879 local terms energy: -122.522632 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -28.766 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: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -377.752382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.752382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.477772 (E_RNA) where: Base-Base interactions energy: -271.477 where: short stacking energy: -110.433 Base-Backbone interact. energy: -0.259 local terms energy: -106.741525 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -30.182 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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -486.288677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.288677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375973 (E_RNA) where: Base-Base interactions energy: -332.471 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.457 local terms energy: -153.447302 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -45.162 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -475.490268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.490268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.732382 (E_RNA) where: Base-Base interactions energy: -315.630 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.009 local terms energy: -160.093024 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -454.940737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.940737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.202868 (E_RNA) where: Base-Base interactions energy: -309.031 where: short stacking energy: -138.725 Base-Backbone interact. energy: -0.030 local terms energy: -146.141046 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -448.028238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.028238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.165833 (E_RNA) where: Base-Base interactions energy: -300.320 where: short stacking energy: -136.968 Base-Backbone interact. energy: -0.267 local terms energy: -147.579050 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -426.434259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.434259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.588877 (E_RNA) where: Base-Base interactions energy: -285.380 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.472 local terms energy: -140.736490 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -419.177234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.177234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.002157 (E_RNA) where: Base-Base interactions energy: -280.426 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.249 local terms energy: -139.326786 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -427.562549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.562549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.603690 (E_RNA) where: Base-Base interactions energy: -295.337 where: short stacking energy: -133.147 Base-Backbone interact. energy: -0.410 local terms energy: -131.857614 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -410.346571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.346571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.839700 (E_RNA) where: Base-Base interactions energy: -282.414 where: short stacking energy: -126.392 Base-Backbone interact. energy: -1.194 local terms energy: -127.230841 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -35.681 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: 163 Temperature: 1.300000 Total energy: -394.728022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.728022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.075039 (E_RNA) where: Base-Base interactions energy: -279.236 where: short stacking energy: -121.957 Base-Backbone interact. energy: -0.290 local terms energy: -115.549084 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -379.093726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.093726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.567711 (E_RNA) where: Base-Base interactions energy: -246.769 where: short stacking energy: -108.914 Base-Backbone interact. energy: -0.550 local terms energy: -132.248445 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -37.039 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: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -473.047638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.047638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.158399 (E_RNA) where: Base-Base interactions energy: -316.530 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.789 local terms energy: -155.839784 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -473.913683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.913683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.327199 (E_RNA) where: Base-Base interactions energy: -315.211 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.368 local terms energy: -158.748062 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -460.407106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.407106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.510056 (E_RNA) where: Base-Base interactions energy: -310.505 where: short stacking energy: -143.980 Base-Backbone interact. energy: -0.573 local terms energy: -149.431780 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -455.966391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.966391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.253789 (E_RNA) where: Base-Base interactions energy: -312.080 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.952 local terms energy: -143.221608 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -436.133211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.133211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.994321 (E_RNA) where: Base-Base interactions energy: -298.355 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.587 local terms energy: -138.051942 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -416.140266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.140266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.384179 (E_RNA) where: Base-Base interactions energy: -277.571 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.012 local terms energy: -138.801657 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -36.400 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: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -420.855489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.855489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.074052 (E_RNA) where: Base-Base interactions energy: -288.019 where: short stacking energy: -134.369 Base-Backbone interact. energy: 0.023 local terms energy: -133.078451 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -42.004 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: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -415.679800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.202296 (E_RNA) where: Base-Base interactions energy: -284.083 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.370 local terms energy: -131.749997 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -36.242 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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -376.444996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.444996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.556612 (E_RNA) where: Base-Base interactions energy: -254.549 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.754 local terms energy: -121.253696 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -26.077 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: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -397.033246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.033246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.532994 (E_RNA) where: Base-Base interactions energy: -277.997 where: short stacking energy: -124.659 Base-Backbone interact. energy: -0.233 local terms energy: -119.302174 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -39.730 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: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -466.612572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.612572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.673446 (E_RNA) where: Base-Base interactions energy: -319.716 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.037 local terms energy: -146.920481 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -469.283479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.283479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.641341 (E_RNA) where: Base-Base interactions energy: -315.534 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.074 local terms energy: -154.033681 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -458.122091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.122091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.230112 (E_RNA) where: Base-Base interactions energy: -304.966 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.155 local terms energy: -153.109566 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -34.897 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: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -477.377003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.377003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.495815 (E_RNA) where: Base-Base interactions energy: -322.019 where: short stacking energy: -150.078 Base-Backbone interact. energy: 0.328 local terms energy: -155.804409 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -442.535296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.535296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.846850 (E_RNA) where: Base-Base interactions energy: -294.889 where: short stacking energy: -136.193 Base-Backbone interact. energy: -0.314 local terms energy: -147.643946 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -425.361972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.361972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.530002 (E_RNA) where: Base-Base interactions energy: -305.288 where: short stacking energy: -124.390 Base-Backbone interact. energy: 0.444 local terms energy: -120.685696 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -28.302 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -436.324719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.324719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.407647 (E_RNA) where: Base-Base interactions energy: -300.914 where: short stacking energy: -141.325 Base-Backbone interact. energy: -0.109 local terms energy: -135.384667 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -37.787 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -401.499832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.499832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.685638 (E_RNA) where: Base-Base interactions energy: -276.364 where: short stacking energy: -125.293 Base-Backbone interact. energy: -0.120 local terms energy: -125.201569 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -34.138 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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -369.433348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.433348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.762782 (E_RNA) where: Base-Base interactions energy: -256.137 where: short stacking energy: -102.377 Base-Backbone interact. energy: -1.173 local terms energy: -112.453473 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -26.304 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: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -353.930014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.930014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.082868 (E_RNA) where: Base-Base interactions energy: -234.826 where: short stacking energy: -97.615 Base-Backbone interact. energy: 0.951 local terms energy: -120.207805 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -23.328 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -478.326411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.326411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.404430 (E_RNA) where: Base-Base interactions energy: -325.632 where: short stacking energy: -149.952 Base-Backbone interact. energy: -0.018 local terms energy: -152.754645 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -456.637982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.637982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.675631 (E_RNA) where: Base-Base interactions energy: -310.964 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.011 local terms energy: -145.700957 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -41.376 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -463.506383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.506383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.552587 (E_RNA) where: Base-Base interactions energy: -319.385 where: short stacking energy: -137.747 Base-Backbone interact. energy: -0.009 local terms energy: -144.157936 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -44.074 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: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -458.275756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.275756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.357030 (E_RNA) where: Base-Base interactions energy: -310.503 where: short stacking energy: -143.065 Base-Backbone interact. energy: 0.259 local terms energy: -148.112731 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -43.885 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: 166 Temperature: 1.100000 Total energy: -453.830179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.830179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.073388 (E_RNA) where: Base-Base interactions energy: -307.473 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.007 local terms energy: -146.593377 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -46.422 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: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -436.147022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.147022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.468236 (E_RNA) where: Base-Base interactions energy: -290.249 where: short stacking energy: -129.252 Base-Backbone interact. energy: -1.237 local terms energy: -144.981397 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -34.312 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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -418.586899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.586899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.687522 (E_RNA) where: Base-Base interactions energy: -287.667 where: short stacking energy: -125.595 Base-Backbone interact. energy: -0.360 local terms energy: -130.660680 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -37.744 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: 166 Temperature: 1.250000 Total energy: -406.534968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.534968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.749134 (E_RNA) where: Base-Base interactions energy: -283.369 where: short stacking energy: -131.255 Base-Backbone interact. energy: -0.045 local terms energy: -123.335379 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -394.802123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.802123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.084995 (E_RNA) where: Base-Base interactions energy: -270.735 where: short stacking energy: -121.702 Base-Backbone interact. energy: -0.959 local terms energy: -123.390289 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -402.754792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.754792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.079425 (E_RNA) where: Base-Base interactions energy: -263.728 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.578 local terms energy: -138.773720 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -40.613 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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -483.943878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.943878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.135851 (E_RNA) where: Base-Base interactions energy: -325.675 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.029 local terms energy: -158.431740 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -460.592140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.592140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.740959 (E_RNA) where: Base-Base interactions energy: -310.489 where: short stacking energy: -137.508 Base-Backbone interact. energy: -0.742 local terms energy: -149.509367 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -447.422550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.422550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.620481 (E_RNA) where: Base-Base interactions energy: -302.054 where: short stacking energy: -134.733 Base-Backbone interact. energy: -0.433 local terms energy: -145.134312 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -449.185814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.185814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.287259 (E_RNA) where: Base-Base interactions energy: -307.164 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.297 local terms energy: -141.826173 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -421.587559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.587559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.185679 (E_RNA) where: Base-Base interactions energy: -279.184 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.943 local terms energy: -142.058810 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -429.694280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.694280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.095547 (E_RNA) where: Base-Base interactions energy: -299.731 where: short stacking energy: -144.631 Base-Backbone interact. energy: -0.160 local terms energy: -130.204647 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -422.879406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.879406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.905509 (E_RNA) where: Base-Base interactions energy: -288.536 where: short stacking energy: -118.410 Base-Backbone interact. energy: 0.005 local terms energy: -134.375170 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -36.770 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -411.218395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.218395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.324648 (E_RNA) where: Base-Base interactions energy: -281.373 where: short stacking energy: -123.398 Base-Backbone interact. energy: -0.243 local terms energy: -129.708206 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -42.087 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: 167 Temperature: 1.300000 Total energy: -378.039768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.039768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.390857 (E_RNA) where: Base-Base interactions energy: -262.102 where: short stacking energy: -116.491 Base-Backbone interact. energy: -0.137 local terms energy: -116.152023 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -32.509 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -371.410006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.410006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.592379 (E_RNA) where: Base-Base interactions energy: -259.562 where: short stacking energy: -100.879 Base-Backbone interact. energy: 0.495 local terms energy: -112.524845 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -28.758 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: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -465.455770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.455770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.757005 (E_RNA) where: Base-Base interactions energy: -310.915 where: short stacking energy: -144.050 Base-Backbone interact. energy: 0.416 local terms energy: -155.258267 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -43.488 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -475.902211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.902211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.082887 (E_RNA) where: Base-Base interactions energy: -316.868 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.014 local terms energy: -159.201556 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -43.654 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -455.021345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.021345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.125353 (E_RNA) where: Base-Base interactions energy: -307.613 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.317 local terms energy: -147.195718 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -39.914 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: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -470.718100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.718100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.841795 (E_RNA) where: Base-Base interactions energy: -325.948 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.393 local terms energy: -144.500457 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -435.833725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.833725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.088192 (E_RNA) where: Base-Base interactions energy: -299.889 where: short stacking energy: -130.814 Base-Backbone interact. energy: -0.071 local terms energy: -136.128359 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -31.713 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: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -419.497187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.497187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.752136 (E_RNA) where: Base-Base interactions energy: -295.608 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.654 local terms energy: -123.490577 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -34.478 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -423.410507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.410507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.684884 (E_RNA) where: Base-Base interactions energy: -288.617 where: short stacking energy: -130.292 Base-Backbone interact. energy: -0.056 local terms energy: -135.011552 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -37.580 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: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -427.710179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.710179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.380532 (E_RNA) where: Base-Base interactions energy: -283.284 where: short stacking energy: -135.098 Base-Backbone interact. energy: 0.353 local terms energy: -145.449921 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -42.093 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: 168 Temperature: 1.300000 Total energy: -390.958798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.958798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.021196 (E_RNA) where: Base-Base interactions energy: -271.816 where: short stacking energy: -108.612 Base-Backbone interact. energy: 1.257 local terms energy: -120.462046 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -28.732 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: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -378.041260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.041260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.230704 (E_RNA) where: Base-Base interactions energy: -251.574 where: short stacking energy: -110.413 Base-Backbone interact. energy: -0.205 local terms energy: -126.451520 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -29.262 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: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -478.585053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.585053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.851290 (E_RNA) where: Base-Base interactions energy: -318.092 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.005 local terms energy: -160.753537 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -44.241 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -461.804021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.804021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.849151 (E_RNA) where: Base-Base interactions energy: -317.473 where: short stacking energy: -140.287 Base-Backbone interact. energy: 0.135 local terms energy: -144.511129 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -462.462609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.462609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.621497 (E_RNA) where: Base-Base interactions energy: -317.528 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.287 local terms energy: -144.806672 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -42.763 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: 169 Temperature: 1.050000 Total energy: -462.432680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.432680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.861362 (E_RNA) where: Base-Base interactions energy: -325.917 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.144 local terms energy: -136.800281 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -40.685 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -441.073031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.073031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.402658 (E_RNA) where: Base-Base interactions energy: -305.792 where: short stacking energy: -132.827 Base-Backbone interact. energy: -2.259 local terms energy: -133.351294 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -40.105 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -429.253603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.253603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.360133 (E_RNA) where: Base-Base interactions energy: -285.462 where: short stacking energy: -127.389 Base-Backbone interact. energy: -0.546 local terms energy: -143.351474 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -36.258 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: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -412.970149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.970149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.473142 (E_RNA) where: Base-Base interactions energy: -284.960 where: short stacking energy: -138.658 Base-Backbone interact. energy: -0.109 local terms energy: -128.404567 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -398.595353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.595353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.084463 (E_RNA) where: Base-Base interactions energy: -271.510 where: short stacking energy: -124.837 Base-Backbone interact. energy: -0.107 local terms energy: -127.467396 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -36.025 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: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -381.877291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.877291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.996552 (E_RNA) where: Base-Base interactions energy: -260.396 where: short stacking energy: -110.633 Base-Backbone interact. energy: 0.863 local terms energy: -122.463139 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -386.074632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.074632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.398647 (E_RNA) where: Base-Base interactions energy: -263.562 where: short stacking energy: -115.616 Base-Backbone interact. energy: 0.206 local terms energy: -123.042500 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -31.382 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: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -474.617063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.617063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.416283 (E_RNA) where: Base-Base interactions energy: -321.786 where: short stacking energy: -140.341 Base-Backbone interact. energy: -1.396 local terms energy: -152.234475 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -465.343106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.343106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.703122 (E_RNA) where: Base-Base interactions energy: -313.972 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.005 local terms energy: -151.726207 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -42.101 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -464.463486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.463486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.854779 (E_RNA) where: Base-Base interactions energy: -312.914 where: short stacking energy: -143.486 Base-Backbone interact. energy: -0.326 local terms energy: -151.615223 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -460.295823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.295823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.846751 (E_RNA) where: Base-Base interactions energy: -312.402 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.689 local terms energy: -147.756066 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -39.545 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: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -435.887257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.887257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.315700 (E_RNA) where: Base-Base interactions energy: -302.440 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.654 local terms energy: -133.221488 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -438.334857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.334857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.606000 (E_RNA) where: Base-Base interactions energy: -294.810 where: short stacking energy: -133.595 Base-Backbone interact. energy: -0.105 local terms energy: -143.690979 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -41.640 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: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -411.441594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.441594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.256441 (E_RNA) where: Base-Base interactions energy: -268.615 where: short stacking energy: -121.045 Base-Backbone interact. energy: -0.172 local terms energy: -143.470372 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -395.912278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.912278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.981983 (E_RNA) where: Base-Base interactions energy: -275.830 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.124 local terms energy: -120.028306 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -32.926 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: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -389.939066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.939066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.560583 (E_RNA) where: Base-Base interactions energy: -259.521 where: short stacking energy: -112.057 Base-Backbone interact. energy: -0.257 local terms energy: -130.782012 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -376.962158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.962158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.097820 (E_RNA) where: Base-Base interactions energy: -259.126 where: short stacking energy: -117.153 Base-Backbone interact. energy: -0.489 local terms energy: -117.482870 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -34.156 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: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -483.505400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.505400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.037307 (E_RNA) where: Base-Base interactions energy: -322.425 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.011 local terms energy: -161.600721 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -46.060 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: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -469.117154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.117154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.357153 (E_RNA) where: Base-Base interactions energy: -313.489 where: short stacking energy: -156.302 Base-Backbone interact. energy: 1.191 local terms energy: -157.058926 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -44.587 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -461.068082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.068082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.440327 (E_RNA) where: Base-Base interactions energy: -310.979 where: short stacking energy: -135.035 Base-Backbone interact. energy: 1.380 local terms energy: -151.841040 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -39.701 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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -473.406714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.406714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.538980 (E_RNA) where: Base-Base interactions energy: -321.869 where: short stacking energy: -131.032 Base-Backbone interact. energy: -0.614 local terms energy: -151.055811 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -37.403 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: 171 Temperature: 1.100000 Total energy: -442.966859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.966859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.203520 (E_RNA) where: Base-Base interactions energy: -303.340 where: short stacking energy: -140.653 Base-Backbone interact. energy: 0.443 local terms energy: -140.306395 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -429.322893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.322893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.576099 (E_RNA) where: Base-Base interactions energy: -287.737 where: short stacking energy: -126.632 Base-Backbone interact. energy: -0.240 local terms energy: -141.599242 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -426.236508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.236508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.574829 (E_RNA) where: Base-Base interactions energy: -293.202 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.123 local terms energy: -133.250282 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -32.373 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: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -381.019321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.019321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.306059 (E_RNA) where: Base-Base interactions energy: -257.567 where: short stacking energy: -106.659 Base-Backbone interact. energy: -0.244 local terms energy: -123.494602 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -24.465 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: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -396.500720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.500720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.762678 (E_RNA) where: Base-Base interactions energy: -272.855 where: short stacking energy: -119.754 Base-Backbone interact. energy: 0.157 local terms energy: -124.064672 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -35.670 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: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -381.729566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.729566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.745914 (E_RNA) where: Base-Base interactions energy: -255.183 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.182 local terms energy: -126.380398 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -475.812691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.812691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.033529 (E_RNA) where: Base-Base interactions energy: -322.979 where: short stacking energy: -148.170 Base-Backbone interact. energy: 0.594 local terms energy: -153.648551 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -41.592 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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -470.211207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.211207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.604351 (E_RNA) where: Base-Base interactions energy: -318.586 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.093 local terms energy: -151.924965 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -47.590 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -473.337021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.337021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.355914 (E_RNA) where: Base-Base interactions energy: -320.771 where: short stacking energy: -131.949 Base-Backbone interact. energy: -0.346 local terms energy: -152.239094 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -37.340 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: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -437.877952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.877952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.167755 (E_RNA) where: Base-Base interactions energy: -299.992 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.043 local terms energy: -138.132747 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -35.510 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -439.551945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.551945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.567130 (E_RNA) where: Base-Base interactions energy: -290.278 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.117 local terms energy: -149.171953 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -38.381 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -426.254589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.254589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.504551 (E_RNA) where: Base-Base interactions energy: -298.013 where: short stacking energy: -130.732 Base-Backbone interact. energy: 1.826 local terms energy: -130.317627 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -34.239 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -411.674900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.674900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.186088 (E_RNA) where: Base-Base interactions energy: -286.207 where: short stacking energy: -125.228 Base-Backbone interact. energy: -0.432 local terms energy: -125.547598 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -33.935 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: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -408.962800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.962800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.299719 (E_RNA) where: Base-Base interactions energy: -273.077 where: short stacking energy: -124.110 Base-Backbone interact. energy: 0.526 local terms energy: -136.749608 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -36.365 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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -364.878146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.878146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.297793 (E_RNA) where: Base-Base interactions energy: -255.914 where: short stacking energy: -103.966 Base-Backbone interact. energy: -0.360 local terms energy: -109.024321 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -24.246 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: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -371.426692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.426692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.762816 (E_RNA) where: Base-Base interactions energy: -251.414 where: short stacking energy: -111.126 Base-Backbone interact. energy: 0.112 local terms energy: -120.460561 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -32.548 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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -474.349547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.349547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.797006 (E_RNA) where: Base-Base interactions energy: -311.358 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.089 local terms energy: -163.349788 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -472.377730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.377730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.458926 (E_RNA) where: Base-Base interactions energy: -321.712 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.031 local terms energy: -150.715360 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -39.652 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: 173 Temperature: 1.000000 Total energy: -458.703979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.703979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.099160 (E_RNA) where: Base-Base interactions energy: -307.611 where: short stacking energy: -120.469 Base-Backbone interact. energy: 0.288 local terms energy: -151.775363 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -33.474 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -454.334793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.334793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.931591 (E_RNA) where: Base-Base interactions energy: -304.105 where: short stacking energy: -129.348 Base-Backbone interact. energy: -0.933 local terms energy: -149.893576 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -40.767 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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -457.765548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.765548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.323365 (E_RNA) where: Base-Base interactions energy: -312.817 where: short stacking energy: -137.162 Base-Backbone interact. energy: 2.507 local terms energy: -148.013782 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -41.629 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: 173 Temperature: 1.150000 Total energy: -414.625730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.625730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.978631 (E_RNA) where: Base-Base interactions energy: -275.048 where: short stacking energy: -120.416 Base-Backbone interact. energy: -0.648 local terms energy: -139.283208 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -37.904 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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -427.080786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.080786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.148532 (E_RNA) where: Base-Base interactions energy: -290.466 where: short stacking energy: -122.842 Base-Backbone interact. energy: -0.173 local terms energy: -136.509202 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -39.537 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: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -395.073928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.073928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.256444 (E_RNA) where: Base-Base interactions energy: -274.302 where: short stacking energy: -120.443 Base-Backbone interact. energy: -0.171 local terms energy: -120.783920 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -33.015 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -425.742282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.742282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.907700 (E_RNA) where: Base-Base interactions energy: -292.884 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.003 local terms energy: -133.020046 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -367.164541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.164541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.591093 (E_RNA) where: Base-Base interactions energy: -242.250 where: short stacking energy: -102.625 Base-Backbone interact. energy: -0.351 local terms energy: -124.990044 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -31.505 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: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -476.094730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.094730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.515486 (E_RNA) where: Base-Base interactions energy: -316.438 where: short stacking energy: -145.551 Base-Backbone interact. energy: -0.175 local terms energy: -159.902101 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -43.832 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: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -458.859726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.859726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.226925 (E_RNA) where: Base-Base interactions energy: -299.649 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.320 local terms energy: -159.258162 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -461.006249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.006249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.087548 (E_RNA) where: Base-Base interactions energy: -313.417 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.014 local terms energy: -147.655684 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -44.004 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -471.250931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.250931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.362100 (E_RNA) where: Base-Base interactions energy: -317.315 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.372 local terms energy: -154.674685 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -45.904 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: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -430.505946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.505946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.787403 (E_RNA) where: Base-Base interactions energy: -295.486 where: short stacking energy: -138.458 Base-Backbone interact. energy: -0.589 local terms energy: -134.712538 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -445.817465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.817465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.949250 (E_RNA) where: Base-Base interactions energy: -299.846 where: short stacking energy: -127.111 Base-Backbone interact. energy: -0.481 local terms energy: -145.621829 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -421.385366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.385366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.568547 (E_RNA) where: Base-Base interactions energy: -290.511 where: short stacking energy: -130.945 Base-Backbone interact. energy: -0.061 local terms energy: -130.996318 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -35.454 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: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -407.162739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.162739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.668209 (E_RNA) where: Base-Base interactions energy: -289.261 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.940 local terms energy: -117.466672 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -35.406 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: 174 Temperature: 1.300000 Total energy: -379.358501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.358501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.711729 (E_RNA) where: Base-Base interactions energy: -252.711 where: short stacking energy: -103.796 Base-Backbone interact. energy: -1.113 local terms energy: -125.887879 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -25.503 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -383.570708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.570708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.885982 (E_RNA) where: Base-Base interactions energy: -271.253 where: short stacking energy: -113.439 Base-Backbone interact. energy: -0.172 local terms energy: -112.461754 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -30.212 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: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -481.351806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.351806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.417368 (E_RNA) where: Base-Base interactions energy: -322.410 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.001 local terms energy: -159.006555 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -477.230754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.230754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.401654 (E_RNA) where: Base-Base interactions energy: -319.362 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.739 local terms energy: -157.300728 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -468.276664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.276664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.462794 (E_RNA) where: Base-Base interactions energy: -325.777 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.017 local terms energy: -142.668903 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -433.395150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.395150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.888072 (E_RNA) where: Base-Base interactions energy: -297.048 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.339 local terms energy: -136.501508 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -40.607 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -432.171892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.171892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.471005 (E_RNA) where: Base-Base interactions energy: -287.908 where: short stacking energy: -127.190 Base-Backbone interact. energy: -0.231 local terms energy: -144.331819 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -36.018 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -433.849157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.849157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.977753 (E_RNA) where: Base-Base interactions energy: -296.676 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.241 local terms energy: -137.061113 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -41.893 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: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -425.675323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.675323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.080253 (E_RNA) where: Base-Base interactions energy: -280.509 where: short stacking energy: -119.834 Base-Backbone interact. energy: -0.042 local terms energy: -145.528675 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -407.877424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.877424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.103449 (E_RNA) where: Base-Base interactions energy: -274.283 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.041 local terms energy: -133.779258 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -32.204 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -412.155588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.155588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.380403 (E_RNA) where: Base-Base interactions energy: -270.575 where: short stacking energy: -124.551 Base-Backbone interact. energy: -0.306 local terms energy: -141.498879 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -36.301 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -362.149211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.149211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.389497 (E_RNA) where: Base-Base interactions energy: -249.603 where: short stacking energy: -101.324 Base-Backbone interact. energy: -0.082 local terms energy: -112.704304 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -32.665 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -479.472918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.472918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.550146 (E_RNA) where: Base-Base interactions energy: -323.940 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.016 local terms energy: -155.594489 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -466.668714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.668714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.719239 (E_RNA) where: Base-Base interactions energy: -316.147 where: short stacking energy: -146.145 Base-Backbone interact. energy: -0.009 local terms energy: -150.563290 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -467.705727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.705727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.015975 (E_RNA) where: Base-Base interactions energy: -308.070 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.004 local terms energy: -159.941202 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -456.677107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.677107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.099001 (E_RNA) where: Base-Base interactions energy: -304.758 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.424 local terms energy: -151.917611 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -439.925112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.925112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.100515 (E_RNA) where: Base-Base interactions energy: -295.852 where: short stacking energy: -129.387 Base-Backbone interact. energy: -0.412 local terms energy: -143.836943 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -39.756 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: 176 Temperature: 1.150000 Total energy: -406.868898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.868898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.340018 (E_RNA) where: Base-Base interactions energy: -277.640 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.461 local terms energy: -129.239002 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -29.262 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: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -426.160955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.160955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.510082 (E_RNA) where: Base-Base interactions energy: -294.026 where: short stacking energy: -129.666 Base-Backbone interact. energy: -0.311 local terms energy: -132.172822 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -393.152664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.152664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.718258 (E_RNA) where: Base-Base interactions energy: -264.925 where: short stacking energy: -113.016 Base-Backbone interact. energy: -0.175 local terms energy: -128.617729 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -383.532167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.532167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.997643 (E_RNA) where: Base-Base interactions energy: -258.339 where: short stacking energy: -108.876 Base-Backbone interact. energy: -0.288 local terms energy: -125.370540 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -29.799 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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -384.942762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.942762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.980694 (E_RNA) where: Base-Base interactions energy: -275.070 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.483 local terms energy: -109.427548 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -26.833 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: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -477.521336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.521336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.934760 (E_RNA) where: Base-Base interactions energy: -319.146 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.357 local terms energy: -158.431944 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -467.521965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.521965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.521965 (E_RNA) where: Base-Base interactions energy: -319.084 where: short stacking energy: -151.865 Base-Backbone interact. energy: -0.016 local terms energy: -148.422910 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -43.872 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: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -463.891028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.891028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.039017 (E_RNA) where: Base-Base interactions energy: -313.152 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.006 local terms energy: -150.881055 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -455.486406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.486406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.528653 (E_RNA) where: Base-Base interactions energy: -312.989 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.825 local terms energy: -141.714468 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -433.699614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.699614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.070344 (E_RNA) where: Base-Base interactions energy: -288.915 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.333 local terms energy: -144.822367 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -442.799409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.799409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.921586 (E_RNA) where: Base-Base interactions energy: -299.726 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.108 local terms energy: -143.087732 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -38.710 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: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -404.096149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.096149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.645279 (E_RNA) where: Base-Base interactions energy: -257.515 where: short stacking energy: -123.082 Base-Backbone interact. energy: -0.900 local terms energy: -146.231131 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -39.072 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: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -427.221072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.221072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.611894 (E_RNA) where: Base-Base interactions energy: -287.783 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.477 local terms energy: -139.352702 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -36.385 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: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -402.787087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.787087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.170808 (E_RNA) where: Base-Base interactions energy: -261.655 where: short stacking energy: -117.746 Base-Backbone interact. energy: -0.231 local terms energy: -141.285016 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -35.249 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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -403.257716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.257716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.662294 (E_RNA) where: Base-Base interactions energy: -282.197 where: short stacking energy: -123.743 Base-Backbone interact. energy: -0.467 local terms energy: -120.999002 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -31.561 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -478.653687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.653687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.920199 (E_RNA) where: Base-Base interactions energy: -328.547 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.157 local terms energy: -150.215415 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -44.027 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -469.300747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.300747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.557009 (E_RNA) where: Base-Base interactions energy: -310.746 where: short stacking energy: -146.797 Base-Backbone interact. energy: -1.379 local terms energy: -157.432138 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -44.497 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: 178 Temperature: 1.000000 Total energy: -464.045181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.045181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.132672 (E_RNA) where: Base-Base interactions energy: -313.623 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.052 local terms energy: -150.458018 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -452.330874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.330874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.545678 (E_RNA) where: Base-Base interactions energy: -305.484 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.643 local terms energy: -146.418218 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -431.017042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.017042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.185927 (E_RNA) where: Base-Base interactions energy: -291.355 where: short stacking energy: -126.981 Base-Backbone interact. energy: 0.845 local terms energy: -140.676043 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -434.838580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.838580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.097452 (E_RNA) where: Base-Base interactions energy: -300.809 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.041 local terms energy: -134.248060 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -39.089 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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -414.669009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.669009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.621998 (E_RNA) where: Base-Base interactions energy: -288.137 where: short stacking energy: -129.208 Base-Backbone interact. energy: -0.063 local terms energy: -127.422158 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -407.349504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.349504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.662653 (E_RNA) where: Base-Base interactions energy: -291.752 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.086 local terms energy: -115.825450 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -33.108 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -416.642668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.642668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.319839 (E_RNA) where: Base-Base interactions energy: -288.571 where: short stacking energy: -129.902 Base-Backbone interact. energy: -0.060 local terms energy: -128.689349 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -40.489 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: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -391.442818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.442818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.579658 (E_RNA) where: Base-Base interactions energy: -257.835 where: short stacking energy: -103.665 Base-Backbone interact. energy: -0.282 local terms energy: -133.462602 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -477.780513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.780513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.053710 (E_RNA) where: Base-Base interactions energy: -319.636 where: short stacking energy: -150.046 Base-Backbone interact. energy: -0.201 local terms energy: -158.216659 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.786 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: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -464.491753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.491753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.633602 (E_RNA) where: Base-Base interactions energy: -316.695 where: short stacking energy: -141.390 Base-Backbone interact. energy: -0.623 local terms energy: -147.315189 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -442.244220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.244220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.564879 (E_RNA) where: Base-Base interactions energy: -292.601 where: short stacking energy: -131.711 Base-Backbone interact. energy: 0.075 local terms energy: -150.038719 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -36.903 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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -443.638429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.638429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.096707 (E_RNA) where: Base-Base interactions energy: -301.326 where: short stacking energy: -129.160 Base-Backbone interact. energy: 1.038 local terms energy: -143.808467 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -35.311 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: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -436.445561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.445561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.645994 (E_RNA) where: Base-Base interactions energy: -301.005 where: short stacking energy: -130.794 Base-Backbone interact. energy: -0.304 local terms energy: -135.337210 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -419.410048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.410048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.536331 (E_RNA) where: Base-Base interactions energy: -281.551 where: short stacking energy: -120.968 Base-Backbone interact. energy: -0.203 local terms energy: -137.782251 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -39.729 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -419.764317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.764317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.183630 (E_RNA) where: Base-Base interactions energy: -287.956 where: short stacking energy: -124.408 Base-Backbone interact. energy: -0.451 local terms energy: -131.776896 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -33.826 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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -419.150707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.150707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.362100 (E_RNA) where: Base-Base interactions energy: -295.540 where: short stacking energy: -122.970 Base-Backbone interact. energy: 0.285 local terms energy: -124.106582 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -36.651 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: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -387.046134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.046134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.699684 (E_RNA) where: Base-Base interactions energy: -264.374 where: short stacking energy: -112.652 Base-Backbone interact. energy: 3.218 local terms energy: -126.543652 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -36.828 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: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -369.830494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.830494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.297478 (E_RNA) where: Base-Base interactions energy: -254.486 where: short stacking energy: -111.959 Base-Backbone interact. energy: 0.707 local terms energy: -116.518965 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -28.595 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: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -475.808508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.808508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.032408 (E_RNA) where: Base-Base interactions energy: -322.055 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.011 local terms energy: -153.966671 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -469.980495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.980495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.055878 (E_RNA) where: Base-Base interactions energy: -320.471 where: short stacking energy: -131.930 Base-Backbone interact. energy: -0.276 local terms energy: -149.308845 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -38.262 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -443.270040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.270040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.322426 (E_RNA) where: Base-Base interactions energy: -297.052 where: short stacking energy: -132.231 Base-Backbone interact. energy: -0.195 local terms energy: -146.076123 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -449.443940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.443940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.516005 (E_RNA) where: Base-Base interactions energy: -305.488 where: short stacking energy: -137.103 Base-Backbone interact. energy: 0.235 local terms energy: -144.262664 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -40.007 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: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -435.112338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.112338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.258508 (E_RNA) where: Base-Base interactions energy: -288.955 where: short stacking energy: -130.592 Base-Backbone interact. energy: -1.088 local terms energy: -145.215889 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -42.700 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -439.185748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.185748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.552191 (E_RNA) where: Base-Base interactions energy: -300.401 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.193 local terms energy: -138.958338 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -419.525750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.525750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.783103 (E_RNA) where: Base-Base interactions energy: -279.237 where: short stacking energy: -119.457 Base-Backbone interact. energy: -0.290 local terms energy: -140.255858 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -419.943707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.943707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.527321 (E_RNA) where: Base-Base interactions energy: -293.478 where: short stacking energy: -140.796 Base-Backbone interact. energy: -0.113 local terms energy: -126.935845 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -34.205 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: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -402.366559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.366559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.495552 (E_RNA) where: Base-Base interactions energy: -276.019 where: short stacking energy: -127.894 Base-Backbone interact. energy: -0.012 local terms energy: -128.464790 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -387.599598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.599598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.171593 (E_RNA) where: Base-Base interactions energy: -268.991 where: short stacking energy: -114.555 Base-Backbone interact. energy: -1.429 local terms energy: -117.751554 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -37.300 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -490.864816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.864816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.956859 (E_RNA) where: Base-Base interactions energy: -329.991 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.417 local terms energy: -160.548105 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -462.626604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.626604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.817278 (E_RNA) where: Base-Base interactions energy: -316.086 where: short stacking energy: -129.998 Base-Backbone interact. energy: -1.129 local terms energy: -145.601755 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -450.855978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.855978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.140012 (E_RNA) where: Base-Base interactions energy: -304.580 where: short stacking energy: -144.468 Base-Backbone interact. energy: 0.182 local terms energy: -146.741791 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -452.319148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.319148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.578560 (E_RNA) where: Base-Base interactions energy: -310.834 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.067 local terms energy: -141.678205 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -43.489 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: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -439.021509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.021509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.213906 (E_RNA) where: Base-Base interactions energy: -282.630 where: short stacking energy: -126.170 Base-Backbone interact. energy: -0.984 local terms energy: -155.599987 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -429.089655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.089655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.258597 (E_RNA) where: Base-Base interactions energy: -301.211 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.053 local terms energy: -127.994407 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -439.440890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.440890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.591978 (E_RNA) where: Base-Base interactions energy: -296.827 where: short stacking energy: -132.397 Base-Backbone interact. energy: -0.522 local terms energy: -142.243236 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.777 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: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -406.363609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.363609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.708788 (E_RNA) where: Base-Base interactions energy: -284.526 where: short stacking energy: -125.062 Base-Backbone interact. energy: -1.381 local terms energy: -120.802158 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -39.767 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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -407.835147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.835147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.982592 (E_RNA) where: Base-Base interactions energy: -285.248 where: short stacking energy: -121.507 Base-Backbone interact. energy: -0.356 local terms energy: -122.378738 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -29.347 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -381.410435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.410435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.502014 (E_RNA) where: Base-Base interactions energy: -257.413 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.118 local terms energy: -123.970648 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -33.151 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: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -486.190187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.190187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266617 (E_RNA) where: Base-Base interactions energy: -328.670 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.352 local terms energy: -157.244436 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -468.308700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.308700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.766689 (E_RNA) where: Base-Base interactions energy: -314.364 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.058 local terms energy: -154.344743 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -41.805 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: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -458.329657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.329657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.666019 (E_RNA) where: Base-Base interactions energy: -304.293 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.060 local terms energy: -154.313593 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -42.044 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -449.660687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.660687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.719655 (E_RNA) where: Base-Base interactions energy: -297.928 where: short stacking energy: -132.019 Base-Backbone interact. energy: -0.767 local terms energy: -151.024696 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -432.694077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.694077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.883476 (E_RNA) where: Base-Base interactions energy: -287.235 where: short stacking energy: -124.575 Base-Backbone interact. energy: 0.132 local terms energy: -145.780410 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -39.451 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -420.705590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.705590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.939939 (E_RNA) where: Base-Base interactions energy: -285.563 where: short stacking energy: -126.568 Base-Backbone interact. energy: -0.284 local terms energy: -135.092060 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -416.956087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.956087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.056235 (E_RNA) where: Base-Base interactions energy: -295.189 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.641 local terms energy: -121.227104 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -418.946704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.946704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.116317 (E_RNA) where: Base-Base interactions energy: -286.217 where: short stacking energy: -126.579 Base-Backbone interact. energy: -0.594 local terms energy: -132.305285 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -39.585 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -408.425760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.425760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.606821 (E_RNA) where: Base-Base interactions energy: -283.354 where: short stacking energy: -131.401 Base-Backbone interact. energy: -0.204 local terms energy: -125.049091 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -37.736 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: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -392.116376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.116376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.309058 (E_RNA) where: Base-Base interactions energy: -269.556 where: short stacking energy: -120.851 Base-Backbone interact. energy: 0.828 local terms energy: -123.580832 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -31.930 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: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -484.711149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.711149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.022675 (E_RNA) where: Base-Base interactions energy: -338.950 where: short stacking energy: -147.285 Base-Backbone interact. energy: -0.925 local terms energy: -145.148052 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -473.371810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.371810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.653752 (E_RNA) where: Base-Base interactions energy: -312.825 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.001 local terms energy: -160.827763 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -44.509 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: 183 Temperature: 1.000000 Total energy: -450.529220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.529220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.905914 (E_RNA) where: Base-Base interactions energy: -304.604 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.003 local terms energy: -146.299284 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -454.408209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.408209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.420826 (E_RNA) where: Base-Base interactions energy: -307.437 where: short stacking energy: -137.392 Base-Backbone interact. energy: 0.259 local terms energy: -147.243002 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -38.995 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: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -438.349254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.349254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.582061 (E_RNA) where: Base-Base interactions energy: -295.006 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.062 local terms energy: -143.513803 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -41.839 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: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -439.475204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.475204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.778004 (E_RNA) where: Base-Base interactions energy: -292.626 where: short stacking energy: -136.616 Base-Backbone interact. energy: -0.167 local terms energy: -146.984657 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -38.010 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: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -392.456088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.456088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.716847 (E_RNA) where: Base-Base interactions energy: -273.063 where: short stacking energy: -114.245 Base-Backbone interact. energy: -0.465 local terms energy: -119.188978 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -421.703957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.703957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.205230 (E_RNA) where: Base-Base interactions energy: -288.159 where: short stacking energy: -130.094 Base-Backbone interact. energy: 0.423 local terms energy: -134.468722 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -37.864 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: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -408.660205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.660205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.887827 (E_RNA) where: Base-Base interactions energy: -278.782 where: short stacking energy: -117.024 Base-Backbone interact. energy: -0.401 local terms energy: -129.705349 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -33.819 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: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -351.668719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.668719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.160342 (E_RNA) where: Base-Base interactions energy: -230.661 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.308 local terms energy: -121.191290 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -20.743 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: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -491.616805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.616805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.655172 (E_RNA) where: Base-Base interactions energy: -333.134 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.132 local terms energy: -158.388759 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -483.639198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.639198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.743458 (E_RNA) where: Base-Base interactions energy: -341.761 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.605 local terms energy: -141.377632 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -461.395129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.395129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.576522 (E_RNA) where: Base-Base interactions energy: -308.087 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.675 local terms energy: -152.814982 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -443.392648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.392648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.561436 (E_RNA) where: Base-Base interactions energy: -296.101 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.510 local terms energy: -146.950691 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -427.639945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.639945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.894786 (E_RNA) where: Base-Base interactions energy: -287.308 where: short stacking energy: -122.190 Base-Backbone interact. energy: -0.058 local terms energy: -140.528275 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -424.008322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.008322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.166884 (E_RNA) where: Base-Base interactions energy: -283.132 where: short stacking energy: -129.759 Base-Backbone interact. energy: -0.007 local terms energy: -141.028018 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -40.234 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: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -404.912222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.912222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.065739 (E_RNA) where: Base-Base interactions energy: -274.214 where: short stacking energy: -118.390 Base-Backbone interact. energy: -0.148 local terms energy: -130.703675 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -34.433 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: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -406.043873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.043873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.392150 (E_RNA) where: Base-Base interactions energy: -274.639 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.071 local terms energy: -131.682214 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -37.508 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: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -403.728045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.728045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.843049 (E_RNA) where: Base-Base interactions energy: -286.061 where: short stacking energy: -123.090 Base-Backbone interact. energy: -0.838 local terms energy: -116.944383 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -35.504 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -358.162251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.162251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.593137 (E_RNA) where: Base-Base interactions energy: -238.690 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.120 local terms energy: -119.783935 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -24.124 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: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -492.075745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.075745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.720949 (E_RNA) where: Base-Base interactions energy: -324.013 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.072 local terms energy: -168.636532 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -47.059 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -476.530786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.530786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.009895 (E_RNA) where: Base-Base interactions energy: -336.465 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.373 local terms energy: -140.172473 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -41.406 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: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -450.979834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.979834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.321683 (E_RNA) where: Base-Base interactions energy: -297.001 where: short stacking energy: -139.587 Base-Backbone interact. energy: -0.753 local terms energy: -153.567333 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -435.659454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.659454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.944530 (E_RNA) where: Base-Base interactions energy: -293.453 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.184 local terms energy: -142.307203 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -38.387 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: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -437.311484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.311484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.808663 (E_RNA) where: Base-Base interactions energy: -311.592 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.032 local terms energy: -126.185053 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -37.735 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -421.815601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.815601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.020228 (E_RNA) where: Base-Base interactions energy: -277.819 where: short stacking energy: -127.006 Base-Backbone interact. energy: -0.242 local terms energy: -143.958660 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -36.795 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: 185 Temperature: 1.200000 Total energy: -410.100767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.100767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.306973 (E_RNA) where: Base-Base interactions energy: -279.851 where: short stacking energy: -122.716 Base-Backbone interact. energy: -0.511 local terms energy: -129.945647 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -34.759 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: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -413.995044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.995044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.413820 (E_RNA) where: Base-Base interactions energy: -269.899 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.209 local terms energy: -144.305582 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -40.072 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: 185 Temperature: 1.300000 Total energy: -390.366696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.366696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.184828 (E_RNA) where: Base-Base interactions energy: -276.505 where: short stacking energy: -124.045 Base-Backbone interact. energy: -0.466 local terms energy: -114.214305 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -390.093501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.093501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.265298 (E_RNA) where: Base-Base interactions energy: -266.744 where: short stacking energy: -114.070 Base-Backbone interact. energy: 0.723 local terms energy: -124.244512 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -24.899 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: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -481.302928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.302928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.407038 (E_RNA) where: Base-Base interactions energy: -322.657 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.183 local terms energy: -158.567304 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -472.922214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.922214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.402947 (E_RNA) where: Base-Base interactions energy: -323.331 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.016 local terms energy: -150.055686 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -41.924 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: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -455.510035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.510035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.685497 (E_RNA) where: Base-Base interactions energy: -304.954 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.518 local terms energy: -150.213133 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -43.660 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -439.473964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.473964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.623454 (E_RNA) where: Base-Base interactions energy: -289.847 where: short stacking energy: -121.695 Base-Backbone interact. energy: 1.727 local terms energy: -151.503636 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -442.757145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.757145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.928783 (E_RNA) where: Base-Base interactions energy: -300.446 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.022 local terms energy: -142.460891 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -40.191 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -440.484897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.484897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.783301 (E_RNA) where: Base-Base interactions energy: -301.043 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.001 local terms energy: -139.738876 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -40.398 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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -418.624995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.624995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.154039 (E_RNA) where: Base-Base interactions energy: -291.621 where: short stacking energy: -131.095 Base-Backbone interact. energy: -0.118 local terms energy: -127.414965 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -404.855120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.855120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.269951 (E_RNA) where: Base-Base interactions energy: -275.191 where: short stacking energy: -119.563 Base-Backbone interact. energy: 3.115 local terms energy: -133.194050 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -42.664 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: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -403.138790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.138790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.483651 (E_RNA) where: Base-Base interactions energy: -276.766 where: short stacking energy: -117.956 Base-Backbone interact. energy: -0.617 local terms energy: -126.100320 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -383.840074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.840074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.046761 (E_RNA) where: Base-Base interactions energy: -267.079 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.101 local terms energy: -116.866966 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -37.104 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: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -484.275668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.275668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.542613 (E_RNA) where: Base-Base interactions energy: -332.446 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.168 local terms energy: -151.928848 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -40.889 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: 187 Temperature: 0.950000 Total energy: -479.174360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.174360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.397286 (E_RNA) where: Base-Base interactions energy: -319.881 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.056 local terms energy: -159.461045 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -45.928 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: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -459.171291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.171291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.691604 (E_RNA) where: Base-Base interactions energy: -307.683 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.577 local terms energy: -151.431677 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -448.194120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.194120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.446163 (E_RNA) where: Base-Base interactions energy: -303.760 where: short stacking energy: -142.167 Base-Backbone interact. energy: 3.079 local terms energy: -147.765696 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -421.934357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.934357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.073251 (E_RNA) where: Base-Base interactions energy: -292.143 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.498 local terms energy: -129.431579 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -35.213 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: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -421.803576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.803576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.223462 (E_RNA) where: Base-Base interactions energy: -287.430 where: short stacking energy: -123.533 Base-Backbone interact. energy: -1.182 local terms energy: -133.610787 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -36.736 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: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -429.006683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.006683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.062377 (E_RNA) where: Base-Base interactions energy: -290.348 where: short stacking energy: -122.189 Base-Backbone interact. energy: -0.228 local terms energy: -138.486522 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -29.361 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -430.211895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.211895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.240760 (E_RNA) where: Base-Base interactions energy: -295.284 where: short stacking energy: -134.251 Base-Backbone interact. energy: -0.094 local terms energy: -134.863002 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -386.550055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.550055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.776389 (E_RNA) where: Base-Base interactions energy: -271.852 where: short stacking energy: -110.620 Base-Backbone interact. energy: -0.054 local terms energy: -114.870684 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -32.739 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: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -382.878051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.878051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.341974 (E_RNA) where: Base-Base interactions energy: -264.509 where: short stacking energy: -100.737 Base-Backbone interact. energy: -1.588 local terms energy: -117.245565 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -31.463 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: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -499.110317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.110317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.196442 (E_RNA) where: Base-Base interactions energy: -347.484 where: short stacking energy: -146.536 Base-Backbone interact. energy: -0.458 local terms energy: -151.254930 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -475.993046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.993046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.134476 (E_RNA) where: Base-Base interactions energy: -322.742 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.018 local terms energy: -153.374686 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -45.126 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: 188 Temperature: 1.000000 Total energy: -449.971550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.971550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.570891 (E_RNA) where: Base-Base interactions energy: -301.914 where: short stacking energy: -138.523 Base-Backbone interact. energy: -0.035 local terms energy: -148.621890 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -461.968414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.968414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.078222 (E_RNA) where: Base-Base interactions energy: -312.223 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.109 local terms energy: -149.745901 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -42.257 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -436.855172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.855172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.994995 (E_RNA) where: Base-Base interactions energy: -301.526 where: short stacking energy: -130.045 Base-Backbone interact. energy: -0.331 local terms energy: -135.138519 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -32.900 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: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -420.287288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.287288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.381009 (E_RNA) where: Base-Base interactions energy: -292.771 where: short stacking energy: -135.727 Base-Backbone interact. energy: -0.064 local terms energy: -127.546028 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -417.476329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.476329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.044913 (E_RNA) where: Base-Base interactions energy: -296.686 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.080 local terms energy: -121.278371 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -407.056832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.056832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.100851 (E_RNA) where: Base-Base interactions energy: -267.180 where: short stacking energy: -103.611 Base-Backbone interact. energy: -0.267 local terms energy: -139.654202 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -35.590 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: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -390.887991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.887991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.462476 (E_RNA) where: Base-Base interactions energy: -286.855 where: short stacking energy: -128.924 Base-Backbone interact. energy: -0.005 local terms energy: -104.602215 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -34.037 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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -394.328896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.328896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.562272 (E_RNA) where: Base-Base interactions energy: -263.708 where: short stacking energy: -115.638 Base-Backbone interact. energy: 0.735 local terms energy: -131.588986 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -480.447776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.447776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.718460 (E_RNA) where: Base-Base interactions energy: -327.132 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.305 local terms energy: -153.281289 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -476.685683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.685683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.923701 (E_RNA) where: Base-Base interactions energy: -316.534 where: short stacking energy: -145.280 Base-Backbone interact. energy: -0.050 local terms energy: -160.339039 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -45.848 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: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -441.274142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.274142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.428094 (E_RNA) where: Base-Base interactions energy: -301.617 where: short stacking energy: -128.874 Base-Backbone interact. energy: -0.165 local terms energy: -139.645763 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -441.815717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.815717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.006584 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -128.910 Base-Backbone interact. energy: -0.303 local terms energy: -142.500713 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -35.615 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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -431.824601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.824601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.313085 (E_RNA) where: Base-Base interactions energy: -283.875 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.832 local terms energy: -147.606041 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -38.932 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: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -424.529752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.529752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.815266 (E_RNA) where: Base-Base interactions energy: -296.453 where: short stacking energy: -128.732 Base-Backbone interact. energy: 3.401 local terms energy: -131.763262 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -34.382 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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -407.818905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.818905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.264023 (E_RNA) where: Base-Base interactions energy: -270.761 where: short stacking energy: -114.945 Base-Backbone interact. energy: -0.102 local terms energy: -137.401304 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -35.470 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: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -408.317007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.317007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.581801 (E_RNA) where: Base-Base interactions energy: -276.864 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.061 local terms energy: -131.656894 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -33.826 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -402.539191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.539191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.836616 (E_RNA) where: Base-Base interactions energy: -298.646 where: short stacking energy: -133.519 Base-Backbone interact. energy: -0.053 local terms energy: -104.137039 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -42.229 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -377.496902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.496902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.101918 (E_RNA) where: Base-Base interactions energy: -256.510 where: short stacking energy: -119.015 Base-Backbone interact. energy: -0.426 local terms energy: -121.165952 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -31.901 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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -471.863438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.863438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.974022 (E_RNA) where: Base-Base interactions energy: -319.857 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.033 local terms energy: -152.084546 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -477.320752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.320752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.382472 (E_RNA) where: Base-Base interactions energy: -325.131 where: short stacking energy: -135.080 Base-Backbone interact. energy: -0.131 local terms energy: -152.120329 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -36.717 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: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -434.889246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.889246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.196538 (E_RNA) where: Base-Base interactions energy: -289.056 where: short stacking energy: -133.969 Base-Backbone interact. energy: -0.101 local terms energy: -146.039241 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -38.583 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: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -439.057830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.057830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.229401 (E_RNA) where: Base-Base interactions energy: -293.437 where: short stacking energy: -134.373 Base-Backbone interact. energy: -0.253 local terms energy: -145.539264 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -442.005960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.005960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.512924 (E_RNA) where: Base-Base interactions energy: -293.240 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.622 local terms energy: -148.650711 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -43.283 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: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -437.218367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.218367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.309262 (E_RNA) where: Base-Base interactions energy: -301.608 where: short stacking energy: -135.505 Base-Backbone interact. energy: 2.121 local terms energy: -137.822292 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -411.787271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.787271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.134887 (E_RNA) where: Base-Base interactions energy: -294.728 where: short stacking energy: -133.861 Base-Backbone interact. energy: -0.528 local terms energy: -116.879264 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -37.369 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: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -389.386096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.386096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.502185 (E_RNA) where: Base-Base interactions energy: -266.712 where: short stacking energy: -120.079 Base-Backbone interact. energy: 1.068 local terms energy: -123.858423 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -32.256 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -398.429667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.429667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.683521 (E_RNA) where: Base-Base interactions energy: -275.973 where: short stacking energy: -121.051 Base-Backbone interact. energy: -0.319 local terms energy: -122.391860 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -34.367 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: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -351.923159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.923159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.287118 (E_RNA) where: Base-Base interactions energy: -238.743 where: short stacking energy: -103.837 Base-Backbone interact. energy: -0.263 local terms energy: -113.280778 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -29.263 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: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -481.237574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.237574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.547476 (E_RNA) where: Base-Base interactions energy: -338.979 where: short stacking energy: -140.653 Base-Backbone interact. energy: 0.623 local terms energy: -143.191321 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -42.162 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -468.736893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.736893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.216147 (E_RNA) where: Base-Base interactions energy: -318.074 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.013 local terms energy: -151.129289 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -44.435 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: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -447.726076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.726076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.910779 (E_RNA) where: Base-Base interactions energy: -308.626 where: short stacking energy: -137.060 Base-Backbone interact. energy: 2.470 local terms energy: -141.754827 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -35.777 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: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -463.231288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.231288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.521777 (E_RNA) where: Base-Base interactions energy: -313.001 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.009 local terms energy: -150.512654 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -40.123 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: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -442.416552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.416552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.588214 (E_RNA) where: Base-Base interactions energy: -294.983 where: short stacking energy: -130.869 Base-Backbone interact. energy: -0.052 local terms energy: -147.553470 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -38.905 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: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -436.796203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.796203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.342084 (E_RNA) where: Base-Base interactions energy: -291.921 where: short stacking energy: -123.284 Base-Backbone interact. energy: -1.546 local terms energy: -143.874763 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -38.120 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -406.818829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.818829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.177661 (E_RNA) where: Base-Base interactions energy: -285.008 where: short stacking energy: -124.988 Base-Backbone interact. energy: 2.073 local terms energy: -124.243014 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -385.667319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.667319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.010847 (E_RNA) where: Base-Base interactions energy: -268.476 where: short stacking energy: -114.347 Base-Backbone interact. energy: 0.288 local terms energy: -117.822057 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -25.242 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: 191 Temperature: 1.300000 Total energy: -389.606798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.606798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.133784 (E_RNA) where: Base-Base interactions energy: -260.887 where: short stacking energy: -106.031 Base-Backbone interact. energy: -0.171 local terms energy: -129.075821 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -29.106 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: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -348.551680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.551680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.677750 (E_RNA) where: Base-Base interactions energy: -243.396 where: short stacking energy: -104.209 Base-Backbone interact. energy: 0.436 local terms energy: -106.716855 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -471.734358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.734358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.774434 (E_RNA) where: Base-Base interactions energy: -316.006 where: short stacking energy: -140.796 Base-Backbone interact. energy: -0.007 local terms energy: -155.761627 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -40.714 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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -469.565080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.565080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.627764 (E_RNA) where: Base-Base interactions energy: -316.416 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.570 local terms energy: -152.641777 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -42.836 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: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -464.833815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.833815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.907768 (E_RNA) where: Base-Base interactions energy: -313.928 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.981 local terms energy: -149.998403 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -42.145 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -441.070864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.070864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.647703 (E_RNA) where: Base-Base interactions energy: -292.149 where: short stacking energy: -133.654 Base-Backbone interact. energy: -0.243 local terms energy: -149.256502 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -442.957589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.957589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.261010 (E_RNA) where: Base-Base interactions energy: -297.259 where: short stacking energy: -134.045 Base-Backbone interact. energy: -0.338 local terms energy: -145.664382 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -39.009 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: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -429.104391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.104391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.426089 (E_RNA) where: Base-Base interactions energy: -291.313 where: short stacking energy: -121.754 Base-Backbone interact. energy: -0.240 local terms energy: -137.873851 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -423.441284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.441284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.809236 (E_RNA) where: Base-Base interactions energy: -282.092 where: short stacking energy: -125.245 Base-Backbone interact. energy: -0.021 local terms energy: -141.696372 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -34.742 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -405.010038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.010038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.132244 (E_RNA) where: Base-Base interactions energy: -276.565 where: short stacking energy: -126.548 Base-Backbone interact. energy: -0.902 local terms energy: -127.664907 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -37.283 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -396.522891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.522891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.955857 (E_RNA) where: Base-Base interactions energy: -278.601 where: short stacking energy: -119.494 Base-Backbone interact. energy: 0.630 local terms energy: -118.985405 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -33.040 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: 192 Temperature: 1.350000 Total energy: -370.846461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.846461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.178514 (E_RNA) where: Base-Base interactions energy: -256.876 where: short stacking energy: -111.590 Base-Backbone interact. energy: -0.340 local terms energy: -113.962536 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -29.297 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -481.004134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.004134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.088865 (E_RNA) where: Base-Base interactions energy: -325.717 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.169 local terms energy: -155.202341 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -475.333402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.333402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.692077 (E_RNA) where: Base-Base interactions energy: -327.451 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.048 local terms energy: -148.193697 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -465.584092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.584092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.767167 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.031 local terms energy: -151.918081 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -43.208 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: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -439.622747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.622747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.657313 (E_RNA) where: Base-Base interactions energy: -293.056 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.185 local terms energy: -146.415943 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -426.790092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.790092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.315288 (E_RNA) where: Base-Base interactions energy: -286.018 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.229 local terms energy: -141.068152 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -432.644868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.644868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.828820 (E_RNA) where: Base-Base interactions energy: -304.702 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.012 local terms energy: -128.115189 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -38.010 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: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -415.287798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.287798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.635696 (E_RNA) where: Base-Base interactions energy: -273.850 where: short stacking energy: -121.253 Base-Backbone interact. energy: -0.232 local terms energy: -141.553822 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -33.854 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -398.341452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.341452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.598216 (E_RNA) where: Base-Base interactions energy: -269.714 where: short stacking energy: -116.513 Base-Backbone interact. energy: -1.472 local terms energy: -127.411877 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -33.183 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -388.296613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.296613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.850081 (E_RNA) where: Base-Base interactions energy: -260.554 where: short stacking energy: -108.480 Base-Backbone interact. energy: -0.019 local terms energy: -128.276736 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -28.259 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: 193 Temperature: 1.350000 Total energy: -382.690911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.690911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.120870 (E_RNA) where: Base-Base interactions energy: -272.617 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.390 local terms energy: -110.113939 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -30.972 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: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -474.754332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.754332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.848649 (E_RNA) where: Base-Base interactions energy: -317.666 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.741 local terms energy: -156.440875 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -41.128 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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -456.124359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.124359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.361074 (E_RNA) where: Base-Base interactions energy: -315.757 where: short stacking energy: -149.747 Base-Backbone interact. energy: -0.705 local terms energy: -139.898866 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -43.317 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -467.055984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.055984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.056313 (E_RNA) where: Base-Base interactions energy: -319.561 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.196 local terms energy: -147.299126 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -46.094 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: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -457.386508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.386508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.445978 (E_RNA) where: Base-Base interactions energy: -314.706 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.008 local terms energy: -142.731785 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -438.438809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.438809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.588838 (E_RNA) where: Base-Base interactions energy: -296.405 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.188 local terms energy: -141.996213 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -39.923 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: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -426.325846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.325846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.493948 (E_RNA) where: Base-Base interactions energy: -285.691 where: short stacking energy: -122.130 Base-Backbone interact. energy: -0.436 local terms energy: -140.366932 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -36.219 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -396.568127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.568127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.758855 (E_RNA) where: Base-Base interactions energy: -264.672 where: short stacking energy: -111.043 Base-Backbone interact. energy: -0.666 local terms energy: -131.420851 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -390.435969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.435969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.825369 (E_RNA) where: Base-Base interactions energy: -276.391 where: short stacking energy: -111.547 Base-Backbone interact. energy: 0.219 local terms energy: -114.652655 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -413.985863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.985863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.161960 (E_RNA) where: Base-Base interactions energy: -285.830 where: short stacking energy: -121.770 Base-Backbone interact. energy: -1.010 local terms energy: -127.322161 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -29.556 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -385.913334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.913334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.055202 (E_RNA) where: Base-Base interactions energy: -265.196 where: short stacking energy: -116.968 Base-Backbone interact. energy: 0.721 local terms energy: -121.580399 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -25.009 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: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -484.378234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.378234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.430642 (E_RNA) where: Base-Base interactions energy: -335.049 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.008 local terms energy: -149.372933 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -470.550375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.550375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.728912 (E_RNA) where: Base-Base interactions energy: -310.361 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.356 local terms energy: -160.012211 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -45.026 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: 195 Temperature: 1.000000 Total energy: -460.309685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.309685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.372781 (E_RNA) where: Base-Base interactions energy: -304.464 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.392 local terms energy: -155.517563 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -455.182626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.182626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.613158 (E_RNA) where: Base-Base interactions energy: -319.862 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.151 local terms energy: -135.599812 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -42.915 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: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -442.504277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.504277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.633081 (E_RNA) where: Base-Base interactions energy: -295.916 where: short stacking energy: -136.723 Base-Backbone interact. energy: -0.044 local terms energy: -146.673176 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -38.475 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -437.477606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.477606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.614111 (E_RNA) where: Base-Base interactions energy: -305.652 where: short stacking energy: -136.879 Base-Backbone interact. energy: -0.495 local terms energy: -131.467575 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -36.177 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -411.003133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.003133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.208095 (E_RNA) where: Base-Base interactions energy: -279.963 where: short stacking energy: -118.513 Base-Backbone interact. energy: -1.829 local terms energy: -129.416095 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -36.635 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -416.397141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.397141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.769592 (E_RNA) where: Base-Base interactions energy: -288.317 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.505 local terms energy: -127.948059 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -37.693 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -398.284419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.284419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.650455 (E_RNA) where: Base-Base interactions energy: -279.646 where: short stacking energy: -127.284 Base-Backbone interact. energy: 0.007 local terms energy: -119.011832 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -34.842 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: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -362.365648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.365648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.873024 (E_RNA) where: Base-Base interactions energy: -253.064 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.064 local terms energy: -109.745513 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -32.709 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: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -473.088758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.088758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.566134 (E_RNA) where: Base-Base interactions energy: -321.178 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.723 local terms energy: -151.665778 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -42.260 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: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -461.728926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.728926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.869455 (E_RNA) where: Base-Base interactions energy: -308.064 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.002 local terms energy: -153.803155 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -46.790 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: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -444.566540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.566540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.766041 (E_RNA) where: Base-Base interactions energy: -299.625 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.510 local terms energy: -144.631022 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -40.654 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -439.221370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.221370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.493065 (E_RNA) where: Base-Base interactions energy: -304.065 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.106 local terms energy: -135.321865 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -452.098844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.098844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.464436 (E_RNA) where: Base-Base interactions energy: -298.715 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.339 local terms energy: -153.410672 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -43.683 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: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -418.730401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.730401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.750861 (E_RNA) where: Base-Base interactions energy: -287.187 where: short stacking energy: -127.241 Base-Backbone interact. energy: -0.592 local terms energy: -130.971396 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -38.779 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: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -421.539945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.539945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.370454 (E_RNA) where: Base-Base interactions energy: -291.759 where: short stacking energy: -132.922 Base-Backbone interact. energy: -0.180 local terms energy: -130.431000 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -422.186275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.186275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.275572 (E_RNA) where: Base-Base interactions energy: -283.584 where: short stacking energy: -120.068 Base-Backbone interact. energy: -0.555 local terms energy: -138.137135 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -38.044 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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -378.349063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.349063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.773171 (E_RNA) where: Base-Base interactions energy: -257.306 where: short stacking energy: -117.842 Base-Backbone interact. energy: -0.429 local terms energy: -121.038321 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -27.074 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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -398.112609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.112609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.294395 (E_RNA) where: Base-Base interactions energy: -276.916 where: short stacking energy: -123.383 Base-Backbone interact. energy: -0.090 local terms energy: -121.288398 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -32.465 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: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -476.948823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.948823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064872 (E_RNA) where: Base-Base interactions energy: -316.492 where: short stacking energy: -143.638 Base-Backbone interact. energy: -0.010 local terms energy: -160.562803 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -456.600571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.600571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.735440 (E_RNA) where: Base-Base interactions energy: -308.170 where: short stacking energy: -146.031 Base-Backbone interact. energy: -0.885 local terms energy: -147.679543 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -42.562 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: 197 Temperature: 1.000000 Total energy: -465.208101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.208101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.514631 (E_RNA) where: Base-Base interactions energy: -322.663 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.017 local terms energy: -142.834954 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -46.490 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: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -451.661717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.661717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.338878 (E_RNA) where: Base-Base interactions energy: -303.929 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.077 local terms energy: -148.333540 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -448.426595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.426595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.745776 (E_RNA) where: Base-Base interactions energy: -304.271 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.019 local terms energy: -144.455029 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -43.441 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -433.119290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.119290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.428282 (E_RNA) where: Base-Base interactions energy: -289.952 where: short stacking energy: -135.947 Base-Backbone interact. energy: -0.022 local terms energy: -143.454175 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -37.888 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: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -413.910652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.910652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.116589 (E_RNA) where: Base-Base interactions energy: -288.274 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.191 local terms energy: -125.651149 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -404.996218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.996218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.264591 (E_RNA) where: Base-Base interactions energy: -272.239 where: short stacking energy: -123.061 Base-Backbone interact. energy: -0.698 local terms energy: -132.327233 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -36.840 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: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -392.525282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.525282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.790671 (E_RNA) where: Base-Base interactions energy: -272.489 where: short stacking energy: -121.369 Base-Backbone interact. energy: -0.144 local terms energy: -120.157362 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -364.415843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.415843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.159804 (E_RNA) where: Base-Base interactions energy: -244.491 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.334 local terms energy: -120.334623 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -23.391 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: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -471.102301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.102301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.307369 (E_RNA) where: Base-Base interactions energy: -314.776 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.730 local terms energy: -155.801390 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -475.217775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.217775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.285114 (E_RNA) where: Base-Base interactions energy: -318.085 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.003 local terms energy: -157.197071 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -43.151 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -459.475120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.475120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.137309 (E_RNA) where: Base-Base interactions energy: -310.699 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.118 local terms energy: -149.320434 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -41.842 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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -453.436534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.436534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.578737 (E_RNA) where: Base-Base interactions energy: -301.756 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.055 local terms energy: -151.767500 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -39.943 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: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -439.821839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.821839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.122405 (E_RNA) where: Base-Base interactions energy: -289.316 where: short stacking energy: -130.076 Base-Backbone interact. energy: -1.656 local terms energy: -149.150140 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -447.604052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.604052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.993545 (E_RNA) where: Base-Base interactions energy: -301.781 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.247 local terms energy: -145.965218 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -41.705 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: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -414.611547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.611547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.866099 (E_RNA) where: Base-Base interactions energy: -278.297 where: short stacking energy: -117.302 Base-Backbone interact. energy: 1.370 local terms energy: -137.938269 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -39.602 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: 198 Temperature: 1.250000 Total energy: -404.839023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.839023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.964956 (E_RNA) where: Base-Base interactions energy: -276.808 where: short stacking energy: -125.190 Base-Backbone interact. energy: -0.188 local terms energy: -128.969363 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -373.300158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.300158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.853801 (E_RNA) where: Base-Base interactions energy: -248.355 where: short stacking energy: -104.706 Base-Backbone interact. energy: -0.397 local terms energy: -125.101714 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -26.852 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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -402.615576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.615576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.030716 (E_RNA) where: Base-Base interactions energy: -273.874 where: short stacking energy: -122.625 Base-Backbone interact. energy: -0.482 local terms energy: -128.674514 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -34.322 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: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -462.672504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.672504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.742537 (E_RNA) where: Base-Base interactions energy: -313.766 where: short stacking energy: -140.411 Base-Backbone interact. energy: -0.002 local terms energy: -148.974567 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -36.935 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: 199 Temperature: 0.950000 Total energy: -463.241612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.241612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.334419 (E_RNA) where: Base-Base interactions energy: -302.665 where: short stacking energy: -132.138 Base-Backbone interact. energy: -0.342 local terms energy: -160.327603 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -446.773509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.773509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.937691 (E_RNA) where: Base-Base interactions energy: -309.574 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.398 local terms energy: -136.966169 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -454.228730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.228730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.404786 (E_RNA) where: Base-Base interactions energy: -311.317 where: short stacking energy: -144.919 Base-Backbone interact. energy: -0.014 local terms energy: -143.073512 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -42.633 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -436.066950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.066950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.164541 (E_RNA) where: Base-Base interactions energy: -305.119 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.156 local terms energy: -130.889782 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -38.723 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: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -438.608613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.608613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.173441 (E_RNA) where: Base-Base interactions energy: -292.317 where: short stacking energy: -128.037 Base-Backbone interact. energy: -0.017 local terms energy: -146.839722 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -420.728358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.728358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.897427 (E_RNA) where: Base-Base interactions energy: -288.618 where: short stacking energy: -119.022 Base-Backbone interact. energy: -1.076 local terms energy: -131.203395 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -37.673 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: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -410.574927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.574927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.839441 (E_RNA) where: Base-Base interactions energy: -272.999 where: short stacking energy: -120.629 Base-Backbone interact. energy: -1.258 local terms energy: -136.582449 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -36.354 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: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -394.760128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.760128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.951350 (E_RNA) where: Base-Base interactions energy: -255.280 where: short stacking energy: -122.463 Base-Backbone interact. energy: -0.301 local terms energy: -139.369497 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -37.435 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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -381.760631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.760631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.023939 (E_RNA) where: Base-Base interactions energy: -262.392 where: short stacking energy: -111.484 Base-Backbone interact. energy: -0.331 local terms energy: -119.300384 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -31.522 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: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -459.631809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.631809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.719374 (E_RNA) where: Base-Base interactions energy: -312.594 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.724 local terms energy: -146.401490 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -40.548 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: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -462.154759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.154759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.285703 (E_RNA) where: Base-Base interactions energy: -319.429 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.379 local terms energy: -142.477708 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -37.352 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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -462.631215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.631215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.661859 (E_RNA) where: Base-Base interactions energy: -305.566 where: short stacking energy: -137.009 Base-Backbone interact. energy: -0.002 local terms energy: -157.093848 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -40.348 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -436.683824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.683824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.934290 (E_RNA) where: Base-Base interactions energy: -290.391 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.128 local terms energy: -146.415078 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -36.345 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: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -428.398256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.398256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.581963 (E_RNA) where: Base-Base interactions energy: -288.984 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.420 local terms energy: -139.178203 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -409.631985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.631985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.473103 (E_RNA) where: Base-Base interactions energy: -281.057 where: short stacking energy: -121.758 Base-Backbone interact. energy: -0.278 local terms energy: -129.138911 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -429.261680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.261680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.424598 (E_RNA) where: Base-Base interactions energy: -292.587 where: short stacking energy: -125.411 Base-Backbone interact. energy: -0.042 local terms energy: -136.795986 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -37.105 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: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -422.619711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.619711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.807320 (E_RNA) where: Base-Base interactions energy: -286.754 where: short stacking energy: -125.446 Base-Backbone interact. energy: -0.079 local terms energy: -135.974592 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -37.309 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -379.838736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.838736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.300013 (E_RNA) where: Base-Base interactions energy: -252.629 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.105 local terms energy: -127.565548 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -348.547269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.547269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.972389 (E_RNA) where: Base-Base interactions energy: -233.233 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.189 local terms energy: -115.549621 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -24.404 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: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -485.023833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.023833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.131472 (E_RNA) where: Base-Base interactions energy: -320.418 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.017 local terms energy: -164.696153 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -473.693658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.693658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.787648 (E_RNA) where: Base-Base interactions energy: -328.874 where: short stacking energy: -149.156 Base-Backbone interact. energy: -0.729 local terms energy: -144.184596 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -42.656 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -457.470614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.470614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.718116 (E_RNA) where: Base-Base interactions energy: -312.749 where: short stacking energy: -147.743 Base-Backbone interact. energy: -1.145 local terms energy: -143.824476 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -441.191102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.191102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.964343 (E_RNA) where: Base-Base interactions energy: -306.168 where: short stacking energy: -141.553 Base-Backbone interact. energy: -0.110 local terms energy: -135.685813 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -38.287 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: 201 Temperature: 1.100000 Total energy: -435.656264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.656264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.048573 (E_RNA) where: Base-Base interactions energy: -303.997 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.502 local terms energy: -131.549283 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -421.133938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.133938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.361437 (E_RNA) where: Base-Base interactions energy: -299.765 where: short stacking energy: -130.149 Base-Backbone interact. energy: 0.133 local terms energy: -121.729044 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -38.717 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -416.574539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.574539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.301480 (E_RNA) where: Base-Base interactions energy: -299.035 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.013 local terms energy: -118.253976 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -407.377651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.377651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.382705 (E_RNA) where: Base-Base interactions energy: -276.163 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.241 local terms energy: -131.979315 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -400.794282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.794282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.978946 (E_RNA) where: Base-Base interactions energy: -275.553 where: short stacking energy: -113.238 Base-Backbone interact. energy: 0.274 local terms energy: -125.699497 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -32.097 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: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -367.385386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.385386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.529920 (E_RNA) where: Base-Base interactions energy: -259.756 where: short stacking energy: -111.727 Base-Backbone interact. energy: -0.080 local terms energy: -107.694457 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -25.470 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: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -489.007833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.007833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.052543 (E_RNA) where: Base-Base interactions energy: -338.294 where: short stacking energy: -145.618 Base-Backbone interact. energy: -1.002 local terms energy: -149.756774 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -477.456282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.456282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.508058 (E_RNA) where: Base-Base interactions energy: -318.339 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.107 local terms energy: -159.061464 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -444.115039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.115039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.552493 (E_RNA) where: Base-Base interactions energy: -294.750 where: short stacking energy: -136.893 Base-Backbone interact. energy: 0.307 local terms energy: -150.109059 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -447.292874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.292874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.730972 (E_RNA) where: Base-Base interactions energy: -297.019 where: short stacking energy: -138.690 Base-Backbone interact. energy: -0.219 local terms energy: -150.492307 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -441.872656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.872656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.102129 (E_RNA) where: Base-Base interactions energy: -303.778 where: short stacking energy: -132.511 Base-Backbone interact. energy: -0.241 local terms energy: -138.083492 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -37.801 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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -435.006034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.006034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.532456 (E_RNA) where: Base-Base interactions energy: -288.576 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.077 local terms energy: -146.879307 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -36.776 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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -432.872611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.872611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.445032 (E_RNA) where: Base-Base interactions energy: -289.753 where: short stacking energy: -131.555 Base-Backbone interact. energy: 2.283 local terms energy: -145.974523 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -43.496 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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -404.849999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.849999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.029640 (E_RNA) where: Base-Base interactions energy: -273.154 where: short stacking energy: -121.813 Base-Backbone interact. energy: 0.190 local terms energy: -132.066206 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -33.868 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -398.187847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.187847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.602443 (E_RNA) where: Base-Base interactions energy: -276.885 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.340 local terms energy: -121.377448 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -35.389 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -385.658281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.658281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.159593 (E_RNA) where: Base-Base interactions energy: -269.347 where: short stacking energy: -120.293 Base-Backbone interact. energy: -0.551 local terms energy: -116.262179 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -28.228 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: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -496.912304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.912304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.011437 (E_RNA) where: Base-Base interactions energy: -341.061 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.082 local terms energy: -155.868445 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -462.285901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.285901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.401831 (E_RNA) where: Base-Base interactions energy: -305.542 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.725 local terms energy: -156.135051 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -460.103666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.103666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.300975 (E_RNA) where: Base-Base interactions energy: -312.482 where: short stacking energy: -142.317 Base-Backbone interact. energy: 0.739 local terms energy: -148.558390 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -39.170 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: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -443.736199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.736199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.857974 (E_RNA) where: Base-Base interactions energy: -300.050 where: short stacking energy: -132.978 Base-Backbone interact. energy: -1.051 local terms energy: -142.756837 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -448.174732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.174732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.274329 (E_RNA) where: Base-Base interactions energy: -306.040 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.021 local terms energy: -142.213929 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -430.668713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.668713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.844750 (E_RNA) where: Base-Base interactions energy: -281.916 where: short stacking energy: -125.965 Base-Backbone interact. energy: -1.650 local terms energy: -147.278288 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -421.410637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.410637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.651943 (E_RNA) where: Base-Base interactions energy: -285.396 where: short stacking energy: -126.746 Base-Backbone interact. energy: -0.002 local terms energy: -136.253761 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -41.198 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -373.575302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.575302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.987214 (E_RNA) where: Base-Base interactions energy: -261.346 where: short stacking energy: -109.198 Base-Backbone interact. energy: -0.131 local terms energy: -113.510092 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -356.515505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.515505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.720088 (E_RNA) where: Base-Base interactions energy: -245.119 where: short stacking energy: -103.412 Base-Backbone interact. energy: -0.239 local terms energy: -111.362446 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -362.301055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.301055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.546058 (E_RNA) where: Base-Base interactions energy: -242.877 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.984 local terms energy: -118.684695 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -25.327 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -482.982992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.982992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.286769 (E_RNA) where: Base-Base interactions energy: -323.303 where: short stacking energy: -152.095 Base-Backbone interact. energy: 0.685 local terms energy: -160.668070 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -474.986574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.986574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.071407 (E_RNA) where: Base-Base interactions energy: -327.503 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.149 local terms energy: -147.419590 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -42.870 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -446.043979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.043979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.241648 (E_RNA) where: Base-Base interactions energy: -303.394 where: short stacking energy: -134.783 Base-Backbone interact. energy: -0.027 local terms energy: -142.820267 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -453.689615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.689615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.046165 (E_RNA) where: Base-Base interactions energy: -298.375 where: short stacking energy: -135.926 Base-Backbone interact. energy: -0.615 local terms energy: -155.056528 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -41.201 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -438.044003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.044003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.196047 (E_RNA) where: Base-Base interactions energy: -305.555 where: short stacking energy: -144.353 Base-Backbone interact. energy: -0.042 local terms energy: -132.599143 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -44.851 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -436.036883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.036883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.209309 (E_RNA) where: Base-Base interactions energy: -308.277 where: short stacking energy: -143.180 Base-Backbone interact. energy: -0.322 local terms energy: -127.611047 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -38.178 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: 204 Temperature: 1.200000 Total energy: -400.741988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.741988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.966693 (E_RNA) where: Base-Base interactions energy: -266.988 where: short stacking energy: -113.156 Base-Backbone interact. energy: 0.405 local terms energy: -134.383261 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -372.610834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.610834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.878292 (E_RNA) where: Base-Base interactions energy: -257.202 where: short stacking energy: -117.700 Base-Backbone interact. energy: 0.623 local terms energy: -116.300005 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -33.563 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: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -376.902089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.902089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.035878 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -110.201 Base-Backbone interact. energy: -0.848 local terms energy: -119.248532 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -26.684 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: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -350.267731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.267731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.502299 (E_RNA) where: Base-Base interactions energy: -239.304 where: short stacking energy: -101.090 Base-Backbone interact. energy: -0.135 local terms energy: -111.063226 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -25.473 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: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -471.579393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.579393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.018132 (E_RNA) where: Base-Base interactions energy: -312.880 where: short stacking energy: -138.156 Base-Backbone interact. energy: -0.031 local terms energy: -159.107061 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -489.747410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.747410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.353203 (E_RNA) where: Base-Base interactions energy: -330.873 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.116 local terms energy: -159.364028 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -40.654 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -453.511976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.511976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.105335 (E_RNA) where: Base-Base interactions energy: -309.593 where: short stacking energy: -148.973 Base-Backbone interact. energy: -0.042 local terms energy: -144.470350 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -44.427 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -457.518903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.518903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.819213 (E_RNA) where: Base-Base interactions energy: -310.717 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.161 local terms energy: -146.940764 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -456.345509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.345509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.595819 (E_RNA) where: Base-Base interactions energy: -306.967 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.543 local terms energy: -149.085688 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -420.204505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.204505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.450917 (E_RNA) where: Base-Base interactions energy: -279.747 where: short stacking energy: -124.934 Base-Backbone interact. energy: -0.050 local terms energy: -140.654296 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -416.974848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.974848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.483083 (E_RNA) where: Base-Base interactions energy: -280.777 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.128 local terms energy: -136.578300 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -29.353 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -371.353539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.353539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.984788 (E_RNA) where: Base-Base interactions energy: -238.390 where: short stacking energy: -101.072 Base-Backbone interact. energy: -0.641 local terms energy: -132.954657 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -368.521607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.521607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.875381 (E_RNA) where: Base-Base interactions energy: -246.574 where: short stacking energy: -114.507 Base-Backbone interact. energy: -0.205 local terms energy: -123.096685 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -404.757092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.757092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.928471 (E_RNA) where: Base-Base interactions energy: -277.155 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.289 local terms energy: -127.484436 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -31.439 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: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -497.020672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.020672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.115974 (E_RNA) where: Base-Base interactions energy: -340.374 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.343 local terms energy: -156.399140 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -466.565827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.565827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.864320 (E_RNA) where: Base-Base interactions energy: -324.514 where: short stacking energy: -144.940 Base-Backbone interact. energy: -0.103 local terms energy: -142.247410 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -40.343 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -453.164136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.164136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.371965 (E_RNA) where: Base-Base interactions energy: -304.746 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.021 local terms energy: -148.605081 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -442.011076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.011076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.197347 (E_RNA) where: Base-Base interactions energy: -300.973 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.279 local terms energy: -140.944623 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -441.614837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.614837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.095724 (E_RNA) where: Base-Base interactions energy: -294.628 where: short stacking energy: -133.786 Base-Backbone interact. energy: -0.015 local terms energy: -147.452059 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -41.735 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: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -408.264083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.264083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.525365 (E_RNA) where: Base-Base interactions energy: -285.344 where: short stacking energy: -125.251 Base-Backbone interact. energy: -0.034 local terms energy: -123.147268 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -423.792886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.792886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.916204 (E_RNA) where: Base-Base interactions energy: -282.387 where: short stacking energy: -130.256 Base-Backbone interact. energy: -0.016 local terms energy: -141.512608 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -39.988 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -415.504718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.504718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.866256 (E_RNA) where: Base-Base interactions energy: -272.800 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.450 local terms energy: -142.616050 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -37.561 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -395.473115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.473115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.627623 (E_RNA) where: Base-Base interactions energy: -262.558 where: short stacking energy: -120.448 Base-Backbone interact. energy: -0.035 local terms energy: -133.035181 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -32.700 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -387.674994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.674994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.066198 (E_RNA) where: Base-Base interactions energy: -257.140 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.270 local terms energy: -130.656053 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -34.485 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: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -487.369872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.369872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.604112 (E_RNA) where: Base-Base interactions energy: -326.907 where: short stacking energy: -145.613 Base-Backbone interact. energy: -0.244 local terms energy: -160.453228 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -45.409 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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -474.052026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.052026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.155139 (E_RNA) where: Base-Base interactions energy: -324.696 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.127 local terms energy: -149.331818 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -467.328811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.328811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.562594 (E_RNA) where: Base-Base interactions energy: -329.297 where: short stacking energy: -142.278 Base-Backbone interact. energy: -0.051 local terms energy: -138.214610 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -431.838677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.838677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.124233 (E_RNA) where: Base-Base interactions energy: -294.931 where: short stacking energy: -125.391 Base-Backbone interact. energy: -0.054 local terms energy: -137.139196 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -441.456331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.456331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.619736 (E_RNA) where: Base-Base interactions energy: -301.026 where: short stacking energy: -134.088 Base-Backbone interact. energy: -0.044 local terms energy: -140.549495 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -432.672730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.672730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.859501 (E_RNA) where: Base-Base interactions energy: -302.954 where: short stacking energy: -140.720 Base-Backbone interact. energy: -0.660 local terms energy: -129.245293 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -39.061 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -409.515376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.515376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.752284 (E_RNA) where: Base-Base interactions energy: -279.331 where: short stacking energy: -121.242 Base-Backbone interact. energy: -0.027 local terms energy: -130.393757 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -35.062 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: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -427.052398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.052398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.171720 (E_RNA) where: Base-Base interactions energy: -288.719 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.396 local terms energy: -138.056189 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -37.180 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: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -390.977648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.977648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.270750 (E_RNA) where: Base-Base interactions energy: -282.318 where: short stacking energy: -116.063 Base-Backbone interact. energy: 1.364 local terms energy: -110.316620 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -27.578 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: 207 Temperature: 1.350000 Total energy: -399.254099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.254099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.674144 (E_RNA) where: Base-Base interactions energy: -270.955 where: short stacking energy: -114.609 Base-Backbone interact. energy: -1.035 local terms energy: -127.684326 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -34.099 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: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -485.082219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.082219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.165081 (E_RNA) where: Base-Base interactions energy: -333.814 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.583 local terms energy: -150.768420 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -459.077269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.077269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.184730 (E_RNA) where: Base-Base interactions energy: -305.034 where: short stacking energy: -142.643 Base-Backbone interact. energy: -0.032 local terms energy: -154.119058 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -463.374328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.374328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.483940 (E_RNA) where: Base-Base interactions energy: -323.512 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.960 local terms energy: -139.011949 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -445.733993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.733993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.825768 (E_RNA) where: Base-Base interactions energy: -296.028 where: short stacking energy: -134.943 Base-Backbone interact. energy: -0.856 local terms energy: -148.942687 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -39.413 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: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -441.469196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.469196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.694005 (E_RNA) where: Base-Base interactions energy: -304.740 where: short stacking energy: -148.377 Base-Backbone interact. energy: -0.003 local terms energy: -136.951430 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -437.519479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.519479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.702647 (E_RNA) where: Base-Base interactions energy: -293.415 where: short stacking energy: -126.911 Base-Backbone interact. energy: -0.179 local terms energy: -144.109399 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -40.455 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -427.371299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.371299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.584773 (E_RNA) where: Base-Base interactions energy: -286.175 where: short stacking energy: -126.316 Base-Backbone interact. energy: -0.533 local terms energy: -140.877280 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -410.733980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.733980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.634346 (E_RNA) where: Base-Base interactions energy: -277.162 where: short stacking energy: -120.475 Base-Backbone interact. energy: -0.299 local terms energy: -134.173756 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -32.540 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: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -405.098384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.098384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.175835 (E_RNA) where: Base-Base interactions energy: -288.882 where: short stacking energy: -119.010 Base-Backbone interact. energy: -0.289 local terms energy: -116.004580 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -37.606 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: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -372.978311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.978311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.286883 (E_RNA) where: Base-Base interactions energy: -255.790 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.603 local terms energy: -116.893262 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -32.131 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -470.097107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.097107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.231674 (E_RNA) where: Base-Base interactions energy: -315.469 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.551 local terms energy: -154.211635 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -483.190374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.190374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.262704 (E_RNA) where: Base-Base interactions energy: -336.349 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.114 local terms energy: -146.799532 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -470.155956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.155956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.369358 (E_RNA) where: Base-Base interactions energy: -316.062 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.005 local terms energy: -154.302826 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -46.924 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -456.357269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.357269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.794612 (E_RNA) where: Base-Base interactions energy: -307.349 where: short stacking energy: -141.235 Base-Backbone interact. energy: 0.089 local terms energy: -149.534601 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -435.754162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.754162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.854421 (E_RNA) where: Base-Base interactions energy: -296.054 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.537 local terms energy: -139.264036 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -437.534015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.534015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.773228 (E_RNA) where: Base-Base interactions energy: -288.469 where: short stacking energy: -130.700 Base-Backbone interact. energy: 1.827 local terms energy: -151.130677 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -38.177 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -425.893953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.893953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.182091 (E_RNA) where: Base-Base interactions energy: -288.563 where: short stacking energy: -129.024 Base-Backbone interact. energy: -0.026 local terms energy: -137.592500 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -37.797 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -410.674269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.674269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.860481 (E_RNA) where: Base-Base interactions energy: -272.570 where: short stacking energy: -115.132 Base-Backbone interact. energy: -0.465 local terms energy: -137.825329 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -34.631 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: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -402.804845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.804845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.151224 (E_RNA) where: Base-Base interactions energy: -266.091 where: short stacking energy: -113.632 Base-Backbone interact. energy: -0.625 local terms energy: -136.435076 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -40.340 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: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -410.755359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.755359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.566421 (E_RNA) where: Base-Base interactions energy: -278.697 where: short stacking energy: -118.791 Base-Backbone interact. energy: -1.710 local terms energy: -131.160259 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -496.269487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.269487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.690701 (E_RNA) where: Base-Base interactions energy: -340.579 where: short stacking energy: -143.837 Base-Backbone interact. energy: -1.906 local terms energy: -154.206096 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -41.076 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: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -454.544439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.544439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.712916 (E_RNA) where: Base-Base interactions energy: -313.464 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.666 local terms energy: -140.583141 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -459.875127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.875127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.195811 (E_RNA) where: Base-Base interactions energy: -311.983 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.744 local terms energy: -147.469206 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -451.686829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.686829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.630150 (E_RNA) where: Base-Base interactions energy: -301.997 where: short stacking energy: -137.083 Base-Backbone interact. energy: -0.624 local terms energy: -150.009118 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -41.510 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: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -433.313215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.313215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.525387 (E_RNA) where: Base-Base interactions energy: -292.880 where: short stacking energy: -136.365 Base-Backbone interact. energy: -1.606 local terms energy: -139.040130 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -439.287955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.287955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.697917 (E_RNA) where: Base-Base interactions energy: -295.013 where: short stacking energy: -134.019 Base-Backbone interact. energy: 0.369 local terms energy: -145.053235 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -40.286 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -424.594783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.594783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.951291 (E_RNA) where: Base-Base interactions energy: -286.818 where: short stacking energy: -126.125 Base-Backbone interact. energy: -0.336 local terms energy: -137.796972 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -396.387852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.387852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.679382 (E_RNA) where: Base-Base interactions energy: -267.700 where: short stacking energy: -115.854 Base-Backbone interact. energy: -0.116 local terms energy: -128.863044 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -31.547 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: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -409.476138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.476138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.628687 (E_RNA) where: Base-Base interactions energy: -266.305 where: short stacking energy: -127.157 Base-Backbone interact. energy: -0.752 local terms energy: -143.572018 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -410.752788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.752788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.894002 (E_RNA) where: Base-Base interactions energy: -272.719 where: short stacking energy: -114.714 Base-Backbone interact. energy: -0.424 local terms energy: -137.750941 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -34.243 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: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -492.579805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.579805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.624014 (E_RNA) where: Base-Base interactions energy: -339.076 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.092 local terms energy: -153.456937 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -465.310594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.310594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.547563 (E_RNA) where: Base-Base interactions energy: -309.420 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.824 local terms energy: -155.304010 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -45.170 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: 211 Temperature: 1.000000 Total energy: -442.779693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.779693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.013373 (E_RNA) where: Base-Base interactions energy: -292.552 where: short stacking energy: -129.955 Base-Backbone interact. energy: 0.160 local terms energy: -150.621496 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -451.749705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.749705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.974072 (E_RNA) where: Base-Base interactions energy: -309.926 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.045 local terms energy: -142.003730 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -41.823 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: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -434.262537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.262537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.568775 (E_RNA) where: Base-Base interactions energy: -300.692 where: short stacking energy: -133.976 Base-Backbone interact. energy: 2.783 local terms energy: -136.659972 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -426.787477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.787477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.272456 (E_RNA) where: Base-Base interactions energy: -293.759 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.183 local terms energy: -133.330814 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -37.765 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -412.987576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.987576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.399965 (E_RNA) where: Base-Base interactions energy: -281.460 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.175 local terms energy: -131.764855 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -416.497836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.497836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.845442 (E_RNA) where: Base-Base interactions energy: -278.972 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.135 local terms energy: -137.737921 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -32.241 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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -391.239754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.239754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.454840 (E_RNA) where: Base-Base interactions energy: -264.597 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.851 local terms energy: -126.007652 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -28.643 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: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -388.731911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.731911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.497642 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -109.650 Base-Backbone interact. energy: 0.905 local terms energy: -135.863818 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -36.331 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: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -489.698567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.698567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.844399 (E_RNA) where: Base-Base interactions energy: -333.317 where: short stacking energy: -145.930 Base-Backbone interact. energy: -1.196 local terms energy: -155.331104 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -471.714820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.714820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.809123 (E_RNA) where: Base-Base interactions energy: -320.284 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.085 local terms energy: -151.439761 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -41.341 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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -448.758613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.758613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.102804 (E_RNA) where: Base-Base interactions energy: -298.001 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.078 local terms energy: -151.024038 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -459.413102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.589829 (E_RNA) where: Base-Base interactions energy: -311.214 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.019 local terms energy: -148.356974 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -440.889244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.889244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.064188 (E_RNA) where: Base-Base interactions energy: -307.422 where: short stacking energy: -141.374 Base-Backbone interact. energy: -0.649 local terms energy: -132.992824 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -40.657 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: 212 Temperature: 1.150000 Total energy: -434.447280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.447280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.677422 (E_RNA) where: Base-Base interactions energy: -292.128 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.056 local terms energy: -142.493490 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -40.045 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -410.423084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.423084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.791518 (E_RNA) where: Base-Base interactions energy: -277.351 where: short stacking energy: -122.937 Base-Backbone interact. energy: -0.005 local terms energy: -133.436357 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -34.988 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: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -413.737111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.737111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.234808 (E_RNA) where: Base-Base interactions energy: -279.310 where: short stacking energy: -128.502 Base-Backbone interact. energy: 1.147 local terms energy: -136.071961 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -404.098020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.098020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.306234 (E_RNA) where: Base-Base interactions energy: -277.133 where: short stacking energy: -122.489 Base-Backbone interact. energy: -0.037 local terms energy: -127.136635 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -367.160485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.160485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.270809 (E_RNA) where: Base-Base interactions energy: -249.535 where: short stacking energy: -104.320 Base-Backbone interact. energy: -2.385 local terms energy: -115.350999 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -30.102 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: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -504.643043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.643043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.813841 (E_RNA) where: Base-Base interactions energy: -343.269 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.895 local terms energy: -160.649465 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -458.862570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.862570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.077169 (E_RNA) where: Base-Base interactions energy: -309.613 where: short stacking energy: -136.880 Base-Backbone interact. energy: -0.074 local terms energy: -149.390381 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -460.845859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.845859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.984047 (E_RNA) where: Base-Base interactions energy: -312.187 where: short stacking energy: -139.423 Base-Backbone interact. energy: -0.041 local terms energy: -148.755826 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -455.436237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.436237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.598055 (E_RNA) where: Base-Base interactions energy: -308.415 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.048 local terms energy: -147.135551 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -441.050916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.050916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.185878 (E_RNA) where: Base-Base interactions energy: -300.776 where: short stacking energy: -128.073 Base-Backbone interact. energy: -0.480 local terms energy: -139.929463 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -39.267 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: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -426.629866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.629866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.952387 (E_RNA) where: Base-Base interactions energy: -290.297 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.361 local terms energy: -136.294794 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -413.906658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.906658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.072757 (E_RNA) where: Base-Base interactions energy: -279.900 where: short stacking energy: -118.711 Base-Backbone interact. energy: -0.074 local terms energy: -134.099243 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -36.963 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: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -414.018579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.018579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.803669 (E_RNA) where: Base-Base interactions energy: -274.168 where: short stacking energy: -122.333 Base-Backbone interact. energy: -0.039 local terms energy: -140.597250 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -39.622 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -403.047405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.047405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.276500 (E_RNA) where: Base-Base interactions energy: -279.835 where: short stacking energy: -122.663 Base-Backbone interact. energy: -0.009 local terms energy: -123.432164 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -36.941 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -357.346268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.346268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.878416 (E_RNA) where: Base-Base interactions energy: -250.966 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.163 local terms energy: -106.749635 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -23.611 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: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -480.280081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.280081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.406118 (E_RNA) where: Base-Base interactions energy: -320.745 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.002 local terms energy: -159.659027 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -485.624831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.624831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.862614 (E_RNA) where: Base-Base interactions energy: -331.549 where: short stacking energy: -139.239 Base-Backbone interact. energy: 1.053 local terms energy: -155.366709 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -41.738 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: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -457.890794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.890794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.162020 (E_RNA) where: Base-Base interactions energy: -306.484 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.551 local terms energy: -151.126780 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -43.585 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -458.446209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.446209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.763551 (E_RNA) where: Base-Base interactions energy: -309.757 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.737 local terms energy: -148.269275 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -44.259 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -451.572958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.572958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.894349 (E_RNA) where: Base-Base interactions energy: -304.754 where: short stacking energy: -141.676 Base-Backbone interact. energy: 1.094 local terms energy: -148.233585 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -421.504418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.504418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.606274 (E_RNA) where: Base-Base interactions energy: -289.852 where: short stacking energy: -131.735 Base-Backbone interact. energy: -0.257 local terms energy: -131.496831 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -40.433 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: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -443.988967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.988967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.067497 (E_RNA) where: Base-Base interactions energy: -299.984 where: short stacking energy: -135.105 Base-Backbone interact. energy: -0.200 local terms energy: -143.883936 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -41.309 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: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -412.319965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.319965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.171030 (E_RNA) where: Base-Base interactions energy: -282.481 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.202 local terms energy: -130.488202 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -366.094178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.094178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.490327 (E_RNA) where: Base-Base interactions energy: -239.946 where: short stacking energy: -107.407 Base-Backbone interact. energy: 0.382 local terms energy: -126.926586 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -366.220584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.220584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.760302 (E_RNA) where: Base-Base interactions energy: -262.574 where: short stacking energy: -105.607 Base-Backbone interact. energy: 3.458 local terms energy: -107.644950 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -21.906 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: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -475.636096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.636096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.873895 (E_RNA) where: Base-Base interactions energy: -312.138 where: short stacking energy: -144.633 Base-Backbone interact. energy: -0.000 local terms energy: -163.735556 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -44.377 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -487.198457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.198457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.488507 (E_RNA) where: Base-Base interactions energy: -334.554 where: short stacking energy: -144.966 Base-Backbone interact. energy: -0.197 local terms energy: -152.736720 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -40.280 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: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -471.188947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.188947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.337508 (E_RNA) where: Base-Base interactions energy: -317.959 where: short stacking energy: -148.484 Base-Backbone interact. energy: -1.018 local terms energy: -152.360713 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -450.668955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.668955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.978074 (E_RNA) where: Base-Base interactions energy: -300.042 where: short stacking energy: -142.076 Base-Backbone interact. energy: -0.636 local terms energy: -150.300041 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -452.597306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.597306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.761097 (E_RNA) where: Base-Base interactions energy: -309.630 where: short stacking energy: -142.838 Base-Backbone interact. energy: -0.003 local terms energy: -143.127994 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -44.769 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: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -434.592102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.592102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.791130 (E_RNA) where: Base-Base interactions energy: -299.046 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.942 local terms energy: -134.803451 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -418.661221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.661221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.081635 (E_RNA) where: Base-Base interactions energy: -289.954 where: short stacking energy: -134.135 Base-Backbone interact. energy: -0.015 local terms energy: -129.113202 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -40.275 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: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -413.558796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.558796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.801819 (E_RNA) where: Base-Base interactions energy: -292.789 where: short stacking energy: -135.598 Base-Backbone interact. energy: -0.193 local terms energy: -120.819554 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -39.563 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -368.524355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.524355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.605728 (E_RNA) where: Base-Base interactions energy: -247.107 where: short stacking energy: -99.453 Base-Backbone interact. energy: 0.257 local terms energy: -121.755676 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -29.896 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -360.010958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.010958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.159955 (E_RNA) where: Base-Base interactions energy: -245.973 where: short stacking energy: -102.987 Base-Backbone interact. energy: -0.752 local terms energy: -113.435462 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -18.078 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -495.426835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.426835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.535353 (E_RNA) where: Base-Base interactions energy: -330.846 where: short stacking energy: -142.411 Base-Backbone interact. energy: -0.285 local terms energy: -164.404181 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -464.929904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.929904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.349944 (E_RNA) where: Base-Base interactions energy: -315.187 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.038 local terms energy: -150.125223 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -474.821392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.821392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.097793 (E_RNA) where: Base-Base interactions energy: -321.618 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.007 local terms energy: -153.473594 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -44.602 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -448.683697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.683697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.909384 (E_RNA) where: Base-Base interactions energy: -307.958 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.059 local terms energy: -140.891745 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -431.589372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.589372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.744876 (E_RNA) where: Base-Base interactions energy: -300.043 where: short stacking energy: -128.962 Base-Backbone interact. energy: -0.222 local terms energy: -131.479989 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -40.153 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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -432.277251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.277251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.331952 (E_RNA) where: Base-Base interactions energy: -286.952 where: short stacking energy: -127.163 Base-Backbone interact. energy: -1.519 local terms energy: -143.861249 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -40.579 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -417.381250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.381250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.673130 (E_RNA) where: Base-Base interactions energy: -295.429 where: short stacking energy: -140.120 Base-Backbone interact. energy: -0.351 local terms energy: -121.893809 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -41.908 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: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -402.674252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.674252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.188842 (E_RNA) where: Base-Base interactions energy: -275.034 where: short stacking energy: -122.758 Base-Backbone interact. energy: -0.054 local terms energy: -128.101095 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -401.522857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.522857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.013166 (E_RNA) where: Base-Base interactions energy: -269.609 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.043 local terms energy: -132.360895 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -34.398 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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -342.213108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.213108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.418608 (E_RNA) where: Base-Base interactions energy: -242.917 where: short stacking energy: -93.389 Base-Backbone interact. energy: 0.366 local terms energy: -99.867356 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -22.752 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: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -497.213984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.213984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.251063 (E_RNA) where: Base-Base interactions energy: -339.252 where: short stacking energy: -141.516 Base-Backbone interact. energy: -0.421 local terms energy: -157.578032 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -475.229742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.229742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.661096 (E_RNA) where: Base-Base interactions energy: -313.266 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.004 local terms energy: -162.391670 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -48.989 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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -454.728917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.728917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.823012 (E_RNA) where: Base-Base interactions energy: -308.490 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.109 local terms energy: -146.224697 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -45.084 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: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -458.008030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.008030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.237803 (E_RNA) where: Base-Base interactions energy: -315.961 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.063 local terms energy: -142.213096 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -41.015 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: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -437.723038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.723038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.639411 (E_RNA) where: Base-Base interactions energy: -295.626 where: short stacking energy: -133.086 Base-Backbone interact. energy: 1.191 local terms energy: -144.204619 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -437.793451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.793451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.883698 (E_RNA) where: Base-Base interactions energy: -289.695 where: short stacking energy: -129.064 Base-Backbone interact. energy: -0.208 local terms energy: -147.980953 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -41.474 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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -414.960512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.960512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.612034 (E_RNA) where: Base-Base interactions energy: -280.544 where: short stacking energy: -127.487 Base-Backbone interact. energy: -1.051 local terms energy: -134.016452 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -39.396 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: 217 Temperature: 1.250000 Total energy: -411.656937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.656937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.115291 (E_RNA) where: Base-Base interactions energy: -286.781 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.134 local terms energy: -125.200699 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -36.020 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: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -395.121865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.121865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.590759 (E_RNA) where: Base-Base interactions energy: -272.065 where: short stacking energy: -119.299 Base-Backbone interact. energy: -0.334 local terms energy: -123.191034 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -36.176 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: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -347.246579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.246579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.003424 (E_RNA) where: Base-Base interactions energy: -232.312 where: short stacking energy: -95.422 Base-Backbone interact. energy: -0.447 local terms energy: -115.244957 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -19.474 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -492.675002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.675002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.982943 (E_RNA) where: Base-Base interactions energy: -339.751 where: short stacking energy: -145.291 Base-Backbone interact. energy: 0.282 local terms energy: -153.513717 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -469.798855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.798855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.906011 (E_RNA) where: Base-Base interactions energy: -311.854 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.031 local terms energy: -158.020935 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -467.931936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.931936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.375305 (E_RNA) where: Base-Base interactions energy: -314.953 where: short stacking energy: -145.278 Base-Backbone interact. energy: 0.822 local terms energy: -154.244283 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -444.794829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.794829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.066323 (E_RNA) where: Base-Base interactions energy: -295.430 where: short stacking energy: -139.546 Base-Backbone interact. energy: 0.497 local terms energy: -150.132930 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -43.224 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: 218 Temperature: 1.100000 Total energy: -423.355188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.355188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.601235 (E_RNA) where: Base-Base interactions energy: -281.807 where: short stacking energy: -132.362 Base-Backbone interact. energy: 1.929 local terms energy: -143.723892 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -37.943 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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -431.438565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.438565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.480901 (E_RNA) where: Base-Base interactions energy: -286.008 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.214 local terms energy: -145.258553 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -32.966 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: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -426.476469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.476469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.314629 (E_RNA) where: Base-Base interactions energy: -289.870 where: short stacking energy: -140.823 Base-Backbone interact. energy: -0.016 local terms energy: -137.428444 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -43.432 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: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -405.951985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.951985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.749857 (E_RNA) where: Base-Base interactions energy: -279.867 where: short stacking energy: -129.606 Base-Backbone interact. energy: -0.199 local terms energy: -126.683863 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -36.360 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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -387.236573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.236573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.425318 (E_RNA) where: Base-Base interactions energy: -261.100 where: short stacking energy: -110.711 Base-Backbone interact. energy: -1.320 local terms energy: -125.006091 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -29.479 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: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -356.635484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.635484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.904487 (E_RNA) where: Base-Base interactions energy: -240.523 where: short stacking energy: -96.379 Base-Backbone interact. energy: 1.944 local terms energy: -118.325116 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -21.791 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: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -491.517346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.517346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.633139 (E_RNA) where: Base-Base interactions energy: -328.918 where: short stacking energy: -143.961 Base-Backbone interact. energy: -0.245 local terms energy: -162.469763 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -45.241 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -458.753799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.753799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.138044 (E_RNA) where: Base-Base interactions energy: -306.659 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.298 local terms energy: -152.180175 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -461.779892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.779892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.994973 (E_RNA) where: Base-Base interactions energy: -315.624 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.426 local terms energy: -145.945122 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -42.305 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: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -444.074019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.074019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.151422 (E_RNA) where: Base-Base interactions energy: -298.911 where: short stacking energy: -131.871 Base-Backbone interact. energy: -0.616 local terms energy: -144.625119 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -442.269107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.269107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.419712 (E_RNA) where: Base-Base interactions energy: -299.029 where: short stacking energy: -141.090 Base-Backbone interact. energy: -0.128 local terms energy: -143.262105 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -437.581845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.581845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.121701 (E_RNA) where: Base-Base interactions energy: -299.709 where: short stacking energy: -137.760 Base-Backbone interact. energy: -0.035 local terms energy: -138.377650 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -41.472 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: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -428.549656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.549656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.912580 (E_RNA) where: Base-Base interactions energy: -290.294 where: short stacking energy: -127.044 Base-Backbone interact. energy: -0.166 local terms energy: -138.452356 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -35.290 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: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -390.500095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.500095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.846799 (E_RNA) where: Base-Base interactions energy: -269.775 where: short stacking energy: -119.266 Base-Backbone interact. energy: -0.787 local terms energy: -120.285093 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -33.770 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: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -394.980082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.980082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.545191 (E_RNA) where: Base-Base interactions energy: -269.312 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.294 local terms energy: -125.939230 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -346.860262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.860262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.009903 (E_RNA) where: Base-Base interactions energy: -240.207 where: short stacking energy: -95.685 Base-Backbone interact. energy: -0.857 local terms energy: -105.945604 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -18.841 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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -477.586088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.586088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.602499 (E_RNA) where: Base-Base interactions energy: -319.276 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.171 local terms energy: -158.155279 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -494.033671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.033671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.112742 (E_RNA) where: Base-Base interactions energy: -340.916 where: short stacking energy: -138.138 Base-Backbone interact. energy: -0.292 local terms energy: -152.905132 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -43.010 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: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -472.010190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.010190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.087377 (E_RNA) where: Base-Base interactions energy: -315.680 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.010 local terms energy: -156.397978 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -446.173534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.173534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.305318 (E_RNA) where: Base-Base interactions energy: -309.598 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.011 local terms energy: -136.695769 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -42.990 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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -433.996110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.996110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.222442 (E_RNA) where: Base-Base interactions energy: -303.231 where: short stacking energy: -136.408 Base-Backbone interact. energy: -0.138 local terms energy: -130.853567 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -40.128 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -426.286620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.286620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.495396 (E_RNA) where: Base-Base interactions energy: -289.369 where: short stacking energy: -129.980 Base-Backbone interact. energy: -0.020 local terms energy: -137.107274 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -433.405132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.405132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.628625 (E_RNA) where: Base-Base interactions energy: -294.063 where: short stacking energy: -133.680 Base-Backbone interact. energy: -0.391 local terms energy: -139.174956 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -38.048 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -404.588870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.588870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.015992 (E_RNA) where: Base-Base interactions energy: -273.336 where: short stacking energy: -113.885 Base-Backbone interact. energy: -0.596 local terms energy: -131.084544 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -393.086240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.086240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.297503 (E_RNA) where: Base-Base interactions energy: -262.339 where: short stacking energy: -112.074 Base-Backbone interact. energy: -0.796 local terms energy: -130.162058 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -36.239 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: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -356.998157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.998157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.144476 (E_RNA) where: Base-Base interactions energy: -250.121 where: short stacking energy: -102.002 Base-Backbone interact. energy: -0.566 local terms energy: -106.458002 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -24.771 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -489.204519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.204519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.309520 (E_RNA) where: Base-Base interactions energy: -335.429 where: short stacking energy: -149.497 Base-Backbone interact. energy: 0.863 local terms energy: -154.743074 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -473.979404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.979404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.107581 (E_RNA) where: Base-Base interactions energy: -326.739 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.166 local terms energy: -147.202467 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -43.471 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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -464.161990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.161990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.447080 (E_RNA) where: Base-Base interactions energy: -316.964 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.640 local terms energy: -146.843416 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -436.362704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.362704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.383735 (E_RNA) where: Base-Base interactions energy: -288.874 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.085 local terms energy: -147.424393 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -39.680 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: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -438.263497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.263497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.734756 (E_RNA) where: Base-Base interactions energy: -289.436 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.128 local terms energy: -149.171260 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -38.388 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -431.774241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.774241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.536394 (E_RNA) where: Base-Base interactions energy: -292.417 where: short stacking energy: -127.125 Base-Backbone interact. energy: -0.321 local terms energy: -139.797980 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -418.629287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.629287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.695396 (E_RNA) where: Base-Base interactions energy: -285.837 where: short stacking energy: -120.313 Base-Backbone interact. energy: -0.328 local terms energy: -132.531098 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -35.116 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -427.935379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.935379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.125308 (E_RNA) where: Base-Base interactions energy: -293.533 where: short stacking energy: -129.923 Base-Backbone interact. energy: -0.202 local terms energy: -134.390525 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -35.468 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: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -398.050049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.050049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.374676 (E_RNA) where: Base-Base interactions energy: -269.638 where: short stacking energy: -117.993 Base-Backbone interact. energy: -0.031 local terms energy: -128.705477 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -39.462 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -368.397937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.397937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.880414 (E_RNA) where: Base-Base interactions energy: -247.378 where: short stacking energy: -101.658 Base-Backbone interact. energy: -1.007 local terms energy: -120.495148 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -32.216 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -489.647460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.647460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.754371 (E_RNA) where: Base-Base interactions energy: -330.208 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.001 local terms energy: -159.545351 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -471.976206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.976206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.532780 (E_RNA) where: Base-Base interactions energy: -316.769 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.137 local terms energy: -155.626663 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -44.127 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: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -450.341463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.341463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.659375 (E_RNA) where: Base-Base interactions energy: -309.445 where: short stacking energy: -144.818 Base-Backbone interact. energy: 0.652 local terms energy: -141.866107 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -39.068 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: 222 Temperature: 1.050000 Total energy: -454.400852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.400852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.581003 (E_RNA) where: Base-Base interactions energy: -314.555 where: short stacking energy: -129.977 Base-Backbone interact. energy: -0.810 local terms energy: -139.215947 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -37.771 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: 222 Temperature: 1.100000 Total energy: -418.732536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.732536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.273767 (E_RNA) where: Base-Base interactions energy: -294.041 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.284 local terms energy: -124.948939 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -31.362 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: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -422.005157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.005157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.072905 (E_RNA) where: Base-Base interactions energy: -281.521 where: short stacking energy: -126.588 Base-Backbone interact. energy: -0.154 local terms energy: -140.397705 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -419.153318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.153318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.475358 (E_RNA) where: Base-Base interactions energy: -297.102 where: short stacking energy: -131.826 Base-Backbone interact. energy: -0.170 local terms energy: -122.203922 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -406.843949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.843949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.225172 (E_RNA) where: Base-Base interactions energy: -273.620 where: short stacking energy: -125.032 Base-Backbone interact. energy: -0.340 local terms energy: -133.265932 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -38.323 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: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -365.075815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.075815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.333032 (E_RNA) where: Base-Base interactions energy: -249.595 where: short stacking energy: -110.958 Base-Backbone interact. energy: -0.851 local terms energy: -114.887217 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -25.403 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: 222 Temperature: 1.350000 Total energy: -392.953383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.953383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.180118 (E_RNA) where: Base-Base interactions energy: -265.006 where: short stacking energy: -117.806 Base-Backbone interact. energy: -0.140 local terms energy: -128.034223 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -34.442 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -481.115770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.115770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.257022 (E_RNA) where: Base-Base interactions energy: -319.726 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.534 local terms energy: -160.996660 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -47.222 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: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -474.419295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.419295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.786509 (E_RNA) where: Base-Base interactions energy: -326.057 where: short stacking energy: -136.047 Base-Backbone interact. energy: -0.720 local terms energy: -148.009384 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -38.005 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: 223 Temperature: 1.000000 Total energy: -459.650671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.650671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.715114 (E_RNA) where: Base-Base interactions energy: -304.791 where: short stacking energy: -126.436 Base-Backbone interact. energy: -0.397 local terms energy: -154.526883 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -451.273373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.273373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.709883 (E_RNA) where: Base-Base interactions energy: -299.823 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.125 local terms energy: -151.762297 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -450.278893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.278893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.573142 (E_RNA) where: Base-Base interactions energy: -307.140 where: short stacking energy: -116.965 Base-Backbone interact. energy: -0.902 local terms energy: -142.530207 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -431.687125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.687125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.430458 (E_RNA) where: Base-Base interactions energy: -295.290 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.477 local terms energy: -136.663439 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -413.568787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.568787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.060944 (E_RNA) where: Base-Base interactions energy: -291.742 where: short stacking energy: -128.702 Base-Backbone interact. energy: -0.379 local terms energy: -121.940030 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -35.554 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: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -387.380674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.380674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.524168 (E_RNA) where: Base-Base interactions energy: -262.982 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.903 local terms energy: -123.638886 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -31.897 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: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -370.765275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.765275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.846271 (E_RNA) where: Base-Base interactions energy: -258.697 where: short stacking energy: -113.265 Base-Backbone interact. energy: 0.160 local terms energy: -112.309667 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -31.721 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: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -379.876480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.876480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.864530 (E_RNA) where: Base-Base interactions energy: -255.479 where: short stacking energy: -107.589 Base-Backbone interact. energy: -1.062 local terms energy: -124.323083 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -482.918706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.918706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.070271 (E_RNA) where: Base-Base interactions energy: -327.754 where: short stacking energy: -139.009 Base-Backbone interact. energy: -0.919 local terms energy: -154.396881 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -468.984302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.984302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.222469 (E_RNA) where: Base-Base interactions energy: -316.722 where: short stacking energy: -147.372 Base-Backbone interact. energy: 0.591 local terms energy: -153.091671 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -45.302 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -454.314535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.314535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.569735 (E_RNA) where: Base-Base interactions energy: -310.684 where: short stacking energy: -135.001 Base-Backbone interact. energy: -0.345 local terms energy: -143.540746 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -36.858 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: 224 Temperature: 1.050000 Total energy: -444.778837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.778837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.908365 (E_RNA) where: Base-Base interactions energy: -299.439 where: short stacking energy: -133.552 Base-Backbone interact. energy: -0.714 local terms energy: -144.755107 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -44.154 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: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -446.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.320886 (E_RNA) where: Base-Base interactions energy: -300.428 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.028 local terms energy: -145.864590 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -37.175 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: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -445.545796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.545796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.038963 (E_RNA) where: Base-Base interactions energy: -308.678 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.745 local terms energy: -136.616089 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -38.043 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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -426.265732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.265732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.364972 (E_RNA) where: Base-Base interactions energy: -285.980 where: short stacking energy: -121.818 Base-Backbone interact. energy: -0.211 local terms energy: -140.173719 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -36.872 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: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -408.727433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.727433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.922266 (E_RNA) where: Base-Base interactions energy: -275.562 where: short stacking energy: -119.856 Base-Backbone interact. energy: -0.522 local terms energy: -132.838191 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -33.816 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -385.312200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.312200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.504169 (E_RNA) where: Base-Base interactions energy: -254.644 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.881 local terms energy: -129.978364 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -29.498 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -363.949350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.949350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.240938 (E_RNA) where: Base-Base interactions energy: -253.821 where: short stacking energy: -106.050 Base-Backbone interact. energy: -0.497 local terms energy: -109.923307 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -27.023 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: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -482.734418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.734418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.825307 (E_RNA) where: Base-Base interactions energy: -340.665 where: short stacking energy: -133.404 Base-Backbone interact. energy: -0.561 local terms energy: -141.599357 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -477.159606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.159606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.298849 (E_RNA) where: Base-Base interactions energy: -328.258 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.768 local terms energy: -148.273115 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -443.474677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.474677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.604626 (E_RNA) where: Base-Base interactions energy: -295.230 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.021 local terms energy: -148.353742 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -36.696 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: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -458.749493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.749493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.097719 (E_RNA) where: Base-Base interactions energy: -312.565 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.292 local terms energy: -146.241411 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -42.752 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -448.067473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.067473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.390037 (E_RNA) where: Base-Base interactions energy: -295.349 where: short stacking energy: -134.668 Base-Backbone interact. energy: -0.613 local terms energy: -152.427932 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -39.524 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: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -431.657381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.657381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.290256 (E_RNA) where: Base-Base interactions energy: -277.586 where: short stacking energy: -121.401 Base-Backbone interact. energy: -0.437 local terms energy: -154.266751 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -44.083 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: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -404.557762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.557762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.143794 (E_RNA) where: Base-Base interactions energy: -281.166 where: short stacking energy: -121.285 Base-Backbone interact. energy: -0.242 local terms energy: -123.736158 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -31.905 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: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -408.993262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.993262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.163254 (E_RNA) where: Base-Base interactions energy: -293.283 where: short stacking energy: -130.035 Base-Backbone interact. energy: -0.629 local terms energy: -115.250510 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -34.230 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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -383.168183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.168183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.299876 (E_RNA) where: Base-Base interactions energy: -257.215 where: short stacking energy: -115.137 Base-Backbone interact. energy: 0.264 local terms energy: -126.348982 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -37.512 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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -365.376983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.376983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.957899 (E_RNA) where: Base-Base interactions energy: -251.392 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.636 local terms energy: -113.929909 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -28.666 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: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -498.197325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.197325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.344085 (E_RNA) where: Base-Base interactions energy: -336.508 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.351 local terms energy: -161.485112 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -39.491 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: 226 Temperature: 0.950000 Total energy: -463.308398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.308398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.491527 (E_RNA) where: Base-Base interactions energy: -316.569 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.001 local terms energy: -146.921026 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -45.532 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: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -470.071245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.071245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.165886 (E_RNA) where: Base-Base interactions energy: -320.259 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.499 local terms energy: -149.407690 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -46.089 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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -446.120933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.120933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.252018 (E_RNA) where: Base-Base interactions energy: -298.327 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.046 local terms energy: -147.879040 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -436.269603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.269603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.562428 (E_RNA) where: Base-Base interactions energy: -288.913 where: short stacking energy: -126.110 Base-Backbone interact. energy: -0.612 local terms energy: -147.037676 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -428.450914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.450914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.899452 (E_RNA) where: Base-Base interactions energy: -291.269 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.415 local terms energy: -137.215212 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -34.000 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -411.568406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.568406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.804305 (E_RNA) where: Base-Base interactions energy: -282.978 where: short stacking energy: -120.245 Base-Backbone interact. energy: 1.415 local terms energy: -130.241939 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -35.875 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: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -412.397042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.397042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.752005 (E_RNA) where: Base-Base interactions energy: -270.193 where: short stacking energy: -120.493 Base-Backbone interact. energy: 0.651 local terms energy: -143.209883 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -36.805 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: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -356.382114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.382114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.828431 (E_RNA) where: Base-Base interactions energy: -244.084 where: short stacking energy: -103.758 Base-Backbone interact. energy: -0.073 local terms energy: -112.671150 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -394.485464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.485464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.249658 (E_RNA) where: Base-Base interactions energy: -277.318 where: short stacking energy: -113.723 Base-Backbone interact. energy: -0.209 local terms energy: -117.722286 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -30.995 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: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -487.234994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.234994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.310837 (E_RNA) where: Base-Base interactions energy: -327.609 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.515 local terms energy: -159.186329 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -476.271010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.271010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.522799 (E_RNA) where: Base-Base interactions energy: -328.200 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.590 local terms energy: -147.733246 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -452.581561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.581561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.726676 (E_RNA) where: Base-Base interactions energy: -313.493 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.003 local terms energy: -139.230019 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -40.582 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -441.733341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.733341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.925702 (E_RNA) where: Base-Base interactions energy: -299.795 where: short stacking energy: -136.370 Base-Backbone interact. energy: 0.315 local terms energy: -142.445984 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -43.886 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: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -430.369208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.369208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.494931 (E_RNA) where: Base-Base interactions energy: -298.586 where: short stacking energy: -129.520 Base-Backbone interact. energy: -0.047 local terms energy: -131.861452 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -35.562 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: 227 Temperature: 1.150000 Total energy: -414.368429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.368429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.520818 (E_RNA) where: Base-Base interactions energy: -275.888 where: short stacking energy: -118.156 Base-Backbone interact. energy: -0.324 local terms energy: -138.309215 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -433.618871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.618871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.673137 (E_RNA) where: Base-Base interactions energy: -300.048 where: short stacking energy: -121.849 Base-Backbone interact. energy: -0.214 local terms energy: -133.411478 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -36.466 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: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -407.528580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.528580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.002790 (E_RNA) where: Base-Base interactions energy: -277.322 where: short stacking energy: -127.461 Base-Backbone interact. energy: -0.319 local terms energy: -130.362636 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -353.567679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.567679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.738249 (E_RNA) where: Base-Base interactions energy: -233.714 where: short stacking energy: -83.039 Base-Backbone interact. energy: -1.189 local terms energy: -118.834553 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -20.454 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: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -387.532842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.532842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.639330 (E_RNA) where: Base-Base interactions energy: -271.805 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.371 local terms energy: -115.462780 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -28.842 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: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -486.576214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.576214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.585418 (E_RNA) where: Base-Base interactions energy: -334.168 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.413 local terms energy: -152.004858 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -464.426593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.426593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.593166 (E_RNA) where: Base-Base interactions energy: -314.103 where: short stacking energy: -140.741 Base-Backbone interact. energy: 1.987 local terms energy: -152.476528 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -39.967 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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -455.555562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.555562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.731072 (E_RNA) where: Base-Base interactions energy: -306.139 where: short stacking energy: -146.834 Base-Backbone interact. energy: -0.394 local terms energy: -149.198006 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -40.701 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: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -441.838739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.838739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.161600 (E_RNA) where: Base-Base interactions energy: -291.182 where: short stacking energy: -129.974 Base-Backbone interact. energy: -1.128 local terms energy: -149.850869 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -41.715 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: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -439.712741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.712741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.795554 (E_RNA) where: Base-Base interactions energy: -296.317 where: short stacking energy: -132.281 Base-Backbone interact. energy: -0.006 local terms energy: -143.472599 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -432.539170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.539170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.840510 (E_RNA) where: Base-Base interactions energy: -291.102 where: short stacking energy: -128.808 Base-Backbone interact. energy: -0.117 local terms energy: -141.622090 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -38.351 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: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -450.582622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.582622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.762018 (E_RNA) where: Base-Base interactions energy: -309.475 where: short stacking energy: -127.256 Base-Backbone interact. energy: -0.395 local terms energy: -140.892717 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -37.257 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: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -421.864671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.864671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.214398 (E_RNA) where: Base-Base interactions energy: -288.346 where: short stacking energy: -127.601 Base-Backbone interact. energy: -0.389 local terms energy: -133.479227 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -39.521 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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -394.762328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.762328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.920590 (E_RNA) where: Base-Base interactions energy: -264.393 where: short stacking energy: -107.452 Base-Backbone interact. energy: -0.408 local terms energy: -130.119395 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -27.614 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: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -368.644532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.644532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.050336 (E_RNA) where: Base-Base interactions energy: -249.473 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.171 local terms energy: -119.406334 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -23.944 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: 229 Temperature: 0.900000 Total energy: -479.133361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.133361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.308674 (E_RNA) where: Base-Base interactions energy: -333.094 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.545 local terms energy: -145.669501 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -473.521542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.521542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.792608 (E_RNA) where: Base-Base interactions energy: -318.632 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.719 local terms energy: -154.441643 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -43.094 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: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -459.201356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.201356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.488029 (E_RNA) where: Base-Base interactions energy: -315.471 where: short stacking energy: -150.644 Base-Backbone interact. energy: -0.224 local terms energy: -143.793867 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -43.705 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: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -449.486280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.486280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.692600 (E_RNA) where: Base-Base interactions energy: -305.349 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.543 local terms energy: -143.800369 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -38.877 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: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -436.585724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.585724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.983406 (E_RNA) where: Base-Base interactions energy: -306.072 where: short stacking energy: -135.634 Base-Backbone interact. energy: -0.102 local terms energy: -130.809160 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -40.333 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: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -443.681073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.681073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.752000 (E_RNA) where: Base-Base interactions energy: -306.033 where: short stacking energy: -119.879 Base-Backbone interact. energy: -1.742 local terms energy: -135.976756 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -35.423 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: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -414.932392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.932392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.219879 (E_RNA) where: Base-Base interactions energy: -278.540 where: short stacking energy: -118.563 Base-Backbone interact. energy: -0.232 local terms energy: -136.448114 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -38.690 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: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -403.714661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.714661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.058037 (E_RNA) where: Base-Base interactions energy: -272.842 where: short stacking energy: -126.010 Base-Backbone interact. energy: -0.050 local terms energy: -131.165633 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -35.653 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -398.856694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.856694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.290957 (E_RNA) where: Base-Base interactions energy: -277.828 where: short stacking energy: -126.606 Base-Backbone interact. energy: 0.048 local terms energy: -121.511026 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -38.295 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: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -360.975346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.975346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.250413 (E_RNA) where: Base-Base interactions energy: -244.705 where: short stacking energy: -107.120 Base-Backbone interact. energy: 1.171 local terms energy: -117.716024 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -26.671 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -484.565114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.565114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.872397 (E_RNA) where: Base-Base interactions energy: -333.057 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.358 local terms energy: -151.457719 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -41.783 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -476.564548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.564548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.357465 (E_RNA) where: Base-Base interactions energy: -321.000 where: short stacking energy: -155.997 Base-Backbone interact. energy: 1.373 local terms energy: -157.730478 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -42.314 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -452.387415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.387415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.627346 (E_RNA) where: Base-Base interactions energy: -301.769 where: short stacking energy: -136.454 Base-Backbone interact. energy: -0.328 local terms energy: -150.531337 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -453.878666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.878666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.072575 (E_RNA) where: Base-Base interactions energy: -315.135 where: short stacking energy: -137.933 Base-Backbone interact. energy: -0.493 local terms energy: -138.444883 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -38.384 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: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -453.271365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.271365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.577776 (E_RNA) where: Base-Base interactions energy: -312.492 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.399 local terms energy: -140.686592 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -412.383489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.383489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.768199 (E_RNA) where: Base-Base interactions energy: -275.527 where: short stacking energy: -120.712 Base-Backbone interact. energy: -0.495 local terms energy: -136.746558 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -417.286716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.286716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.493683 (E_RNA) where: Base-Base interactions energy: -291.606 where: short stacking energy: -127.713 Base-Backbone interact. energy: 1.424 local terms energy: -127.312564 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -402.650192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.650192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.078057 (E_RNA) where: Base-Base interactions energy: -276.134 where: short stacking energy: -116.573 Base-Backbone interact. energy: -0.392 local terms energy: -126.552601 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -32.414 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -395.659734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.659734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.467763 (E_RNA) where: Base-Base interactions energy: -258.861 where: short stacking energy: -124.283 Base-Backbone interact. energy: -0.277 local terms energy: -137.329349 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -364.600889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.600889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.459495 (E_RNA) where: Base-Base interactions energy: -250.094 where: short stacking energy: -115.713 Base-Backbone interact. energy: -0.406 local terms energy: -114.960303 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -27.400 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: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -490.659798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.659798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.765519 (E_RNA) where: Base-Base interactions energy: -339.994 where: short stacking energy: -143.313 Base-Backbone interact. energy: -0.337 local terms energy: -150.434861 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -461.842628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.842628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.094649 (E_RNA) where: Base-Base interactions energy: -307.735 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.514 local terms energy: -153.845387 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -456.471950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.471950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.744557 (E_RNA) where: Base-Base interactions energy: -305.529 where: short stacking energy: -149.158 Base-Backbone interact. energy: 1.494 local terms energy: -152.710004 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -45.774 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -442.348555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.348555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.678794 (E_RNA) where: Base-Base interactions energy: -299.395 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.226 local terms energy: -143.057355 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -43.245 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -439.261742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.261742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.719323 (E_RNA) where: Base-Base interactions energy: -296.918 where: short stacking energy: -136.103 Base-Backbone interact. energy: -0.900 local terms energy: -141.901574 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -38.628 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: 231 Temperature: 1.150000 Total energy: -423.901568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.901568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.319589 (E_RNA) where: Base-Base interactions energy: -293.416 where: short stacking energy: -135.087 Base-Backbone interact. energy: 0.013 local terms energy: -130.915796 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -39.575 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: 231 Temperature: 1.200000 Total energy: -408.675717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.675717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.701274 (E_RNA) where: Base-Base interactions energy: -280.716 where: short stacking energy: -123.258 Base-Backbone interact. energy: -0.682 local terms energy: -127.303407 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -31.364 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -415.799643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.799643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.010884 (E_RNA) where: Base-Base interactions energy: -281.025 where: short stacking energy: -121.769 Base-Backbone interact. energy: 0.565 local terms energy: -135.550850 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -36.512 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: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -390.827052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.827052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.197195 (E_RNA) where: Base-Base interactions energy: -276.861 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.578 local terms energy: -113.758180 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -10.742 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -35.038 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: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -363.135287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.135287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.591989 (E_RNA) where: Base-Base interactions energy: -251.362 where: short stacking energy: -101.625 Base-Backbone interact. energy: -1.129 local terms energy: -111.100421 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -24.984 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: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -486.361362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.361362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.780535 (E_RNA) where: Base-Base interactions energy: -329.557 where: short stacking energy: -144.728 Base-Backbone interact. energy: -0.618 local terms energy: -156.605754 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -38.958 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -475.877834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.877834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.890666 (E_RNA) where: Base-Base interactions energy: -312.128 where: short stacking energy: -141.670 Base-Backbone interact. energy: -0.200 local terms energy: -163.562763 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -461.724827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.724827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.227435 (E_RNA) where: Base-Base interactions energy: -316.184 where: short stacking energy: -147.112 Base-Backbone interact. energy: 0.386 local terms energy: -146.428942 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -46.211 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -455.527166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.527166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.569118 (E_RNA) where: Base-Base interactions energy: -301.991 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.032 local terms energy: -153.546155 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -436.345232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.345232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.497068 (E_RNA) where: Base-Base interactions energy: -297.904 where: short stacking energy: -128.096 Base-Backbone interact. energy: 0.452 local terms energy: -139.045065 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -38.005 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: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -424.709149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.709149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.892604 (E_RNA) where: Base-Base interactions energy: -295.884 where: short stacking energy: -131.514 Base-Backbone interact. energy: 1.699 local terms energy: -130.707461 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -35.103 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: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -410.193910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.193910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.302961 (E_RNA) where: Base-Base interactions energy: -278.121 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.739 local terms energy: -131.442573 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -31.790 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: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -411.402488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.402488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.585031 (E_RNA) where: Base-Base interactions energy: -275.396 where: short stacking energy: -115.260 Base-Backbone interact. energy: -0.941 local terms energy: -135.248051 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -387.568690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.568690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.706591 (E_RNA) where: Base-Base interactions energy: -269.161 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.514 local terms energy: -118.031877 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -386.513655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.513655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.765366 (E_RNA) where: Base-Base interactions energy: -272.621 where: short stacking energy: -116.131 Base-Backbone interact. energy: 0.570 local terms energy: -114.714718 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -32.909 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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -483.178089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.178089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.455280 (E_RNA) where: Base-Base interactions energy: -331.057 where: short stacking energy: -146.885 Base-Backbone interact. energy: -0.444 local terms energy: -151.954701 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -38.087 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: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -462.509515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.509515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.713863 (E_RNA) where: Base-Base interactions energy: -312.861 where: short stacking energy: -135.141 Base-Backbone interact. energy: 0.704 local terms energy: -150.556399 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -39.863 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -466.781173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.781173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.002280 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.713 local terms energy: -154.023345 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -45.284 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: 233 Temperature: 1.050000 Total energy: -456.784702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.784702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.088501 (E_RNA) where: Base-Base interactions energy: -305.789 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.488 local terms energy: -150.811897 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -39.945 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -437.610647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.610647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.740296 (E_RNA) where: Base-Base interactions energy: -306.895 where: short stacking energy: -130.527 Base-Backbone interact. energy: -0.947 local terms energy: -129.898095 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -427.702244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.702244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.936589 (E_RNA) where: Base-Base interactions energy: -288.385 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.017 local terms energy: -139.534620 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -415.775255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.775255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.919383 (E_RNA) where: Base-Base interactions energy: -286.888 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.441 local terms energy: -128.590943 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -33.002 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: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -395.865048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.865048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.961948 (E_RNA) where: Base-Base interactions energy: -253.501 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.095 local terms energy: -142.365635 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -34.214 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -402.084837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.084837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.358535 (E_RNA) where: Base-Base interactions energy: -272.879 where: short stacking energy: -114.334 Base-Backbone interact. energy: 0.800 local terms energy: -130.279969 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -374.204779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.204779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.278161 (E_RNA) where: Base-Base interactions energy: -248.139 where: short stacking energy: -100.659 Base-Backbone interact. energy: 3.514 local terms energy: -129.653866 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -24.641 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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -474.138916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.138916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.277510 (E_RNA) where: Base-Base interactions energy: -324.594 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.008 local terms energy: -149.676213 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -42.893 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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -476.107895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.107895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.235908 (E_RNA) where: Base-Base interactions energy: -325.782 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.880 local terms energy: -149.573909 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -42.795 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -470.436425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.436425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.682505 (E_RNA) where: Base-Base interactions energy: -317.598 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.049 local terms energy: -153.035754 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -44.720 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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -439.475082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.475082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.746451 (E_RNA) where: Base-Base interactions energy: -302.876 where: short stacking energy: -138.431 Base-Backbone interact. energy: -0.025 local terms energy: -136.844525 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -39.377 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: 234 Temperature: 1.100000 Total energy: -435.936455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.936455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.464251 (E_RNA) where: Base-Base interactions energy: -296.335 where: short stacking energy: -129.039 Base-Backbone interact. energy: -0.049 local terms energy: -140.079427 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -39.494 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -424.502014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.502014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.576884 (E_RNA) where: Base-Base interactions energy: -284.487 where: short stacking energy: -125.252 Base-Backbone interact. energy: -0.680 local terms energy: -139.410295 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -37.533 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: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -407.671461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.671461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.763836 (E_RNA) where: Base-Base interactions energy: -281.773 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.266 local terms energy: -125.724542 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -31.445 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: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -400.576639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.576639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.801314 (E_RNA) where: Base-Base interactions energy: -289.328 where: short stacking energy: -125.766 Base-Backbone interact. energy: -0.175 local terms energy: -111.298430 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -34.796 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -378.547000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.547000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.922610 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -105.510 Base-Backbone interact. energy: -0.996 local terms energy: -121.233211 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -23.248 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: 234 Temperature: 1.350000 Total energy: -372.785322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.785322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.894359 (E_RNA) where: Base-Base interactions energy: -253.252 where: short stacking energy: -105.720 Base-Backbone interact. energy: -0.875 local terms energy: -118.768048 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -28.731 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: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -484.356869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.356869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.401835 (E_RNA) where: Base-Base interactions energy: -321.376 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.046 local terms energy: -162.980187 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -481.339708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.339708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.572150 (E_RNA) where: Base-Base interactions energy: -325.454 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.045 local terms energy: -156.073499 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -448.686148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.686148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.147673 (E_RNA) where: Base-Base interactions energy: -305.215 where: short stacking energy: -132.705 Base-Backbone interact. energy: -0.642 local terms energy: -143.290491 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -35.381 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -445.223693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.223693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.409924 (E_RNA) where: Base-Base interactions energy: -300.716 where: short stacking energy: -145.122 Base-Backbone interact. energy: -0.865 local terms energy: -143.829134 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -41.725 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -437.036540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.036540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.160813 (E_RNA) where: Base-Base interactions energy: -299.910 where: short stacking energy: -136.718 Base-Backbone interact. energy: -0.136 local terms energy: -137.115097 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -415.368766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.368766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.731355 (E_RNA) where: Base-Base interactions energy: -281.640 where: short stacking energy: -119.176 Base-Backbone interact. energy: 0.294 local terms energy: -134.385882 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -32.647 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: 235 Temperature: 1.200000 Total energy: -412.547267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.547267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.065379 (E_RNA) where: Base-Base interactions energy: -285.763 where: short stacking energy: -121.511 Base-Backbone interact. energy: 1.603 local terms energy: -128.905091 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -392.327449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.327449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.036884 (E_RNA) where: Base-Base interactions energy: -268.683 where: short stacking energy: -122.994 Base-Backbone interact. energy: -0.407 local terms energy: -123.945973 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -387.437939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.437939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.547718 (E_RNA) where: Base-Base interactions energy: -266.926 where: short stacking energy: -113.515 Base-Backbone interact. energy: -0.193 local terms energy: -120.428821 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -32.919 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -382.760090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.760090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.187070 (E_RNA) where: Base-Base interactions energy: -270.404 where: short stacking energy: -116.273 Base-Backbone interact. energy: -1.182 local terms energy: -111.601413 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -34.841 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: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -473.166605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.166605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.457227 (E_RNA) where: Base-Base interactions energy: -321.351 where: short stacking energy: -125.628 Base-Backbone interact. energy: -0.714 local terms energy: -151.392496 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -40.696 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: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -479.401626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.401626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.409844 (E_RNA) where: Base-Base interactions energy: -323.275 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.243 local terms energy: -155.891675 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -44.797 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: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -454.299920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.299920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.349921 (E_RNA) where: Base-Base interactions energy: -309.603 where: short stacking energy: -143.018 Base-Backbone interact. energy: 0.011 local terms energy: -144.757656 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -461.885103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.885103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.946328 (E_RNA) where: Base-Base interactions energy: -318.419 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.003 local terms energy: -143.523745 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -428.907940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.907940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.146981 (E_RNA) where: Base-Base interactions energy: -293.391 where: short stacking energy: -124.380 Base-Backbone interact. energy: -0.732 local terms energy: -135.024273 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -34.192 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -436.808501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.808501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.419522 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -133.406 Base-Backbone interact. energy: -0.003 local terms energy: -146.246922 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -406.536327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.536327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.066883 (E_RNA) where: Base-Base interactions energy: -275.422 where: short stacking energy: -120.742 Base-Backbone interact. energy: 0.849 local terms energy: -132.493799 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -32.500 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: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -418.029840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.029840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.247606 (E_RNA) where: Base-Base interactions energy: -292.403 where: short stacking energy: -132.229 Base-Backbone interact. energy: 0.128 local terms energy: -125.973094 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -38.475 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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -403.042711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.042711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.284312 (E_RNA) where: Base-Base interactions energy: -278.753 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.171 local terms energy: -124.360052 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -40.128 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: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -384.615050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.615050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.142006 (E_RNA) where: Base-Base interactions energy: -265.025 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.101 local terms energy: -120.015961 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -31.037 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -486.642551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.642551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.887944 (E_RNA) where: Base-Base interactions energy: -335.190 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.337 local terms energy: -151.361077 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -475.460750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.460750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.627191 (E_RNA) where: Base-Base interactions energy: -320.834 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.001 local terms energy: -154.792680 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -462.285663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.285663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.896665 (E_RNA) where: Base-Base interactions energy: -305.503 where: short stacking energy: -149.339 Base-Backbone interact. energy: -0.280 local terms energy: -157.113401 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -41.499 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: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -462.512827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.512827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.711745 (E_RNA) where: Base-Base interactions energy: -319.955 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.661 local terms energy: -142.095949 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -423.501788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.501788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.642022 (E_RNA) where: Base-Base interactions energy: -296.888 where: short stacking energy: -125.814 Base-Backbone interact. energy: -0.325 local terms energy: -126.429094 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -407.178791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.178791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.842675 (E_RNA) where: Base-Base interactions energy: -275.568 where: short stacking energy: -108.226 Base-Backbone interact. energy: 0.342 local terms energy: -132.616379 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -34.529 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: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -423.400856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.400856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.434887 (E_RNA) where: Base-Base interactions energy: -284.930 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.027 local terms energy: -138.478707 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -35.905 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: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -410.790515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.790515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.963430 (E_RNA) where: Base-Base interactions energy: -271.944 where: short stacking energy: -119.671 Base-Backbone interact. energy: -0.284 local terms energy: -138.735191 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -34.534 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: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -386.109735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.109735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.252421 (E_RNA) where: Base-Base interactions energy: -272.547 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.482 local terms energy: -113.223201 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -28.188 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: 237 Temperature: 1.350000 Total energy: -350.437326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.437326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.336168 (E_RNA) where: Base-Base interactions energy: -237.343 where: short stacking energy: -99.332 Base-Backbone interact. energy: 0.201 local terms energy: -114.194565 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -28.750 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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -479.948287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.948287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.166217 (E_RNA) where: Base-Base interactions energy: -326.990 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.076 local terms energy: -153.099895 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -46.751 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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -480.534931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.534931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.640538 (E_RNA) where: Base-Base interactions energy: -330.319 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.510 local terms energy: -149.811429 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -466.228974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.228974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.296920 (E_RNA) where: Base-Base interactions energy: -316.285 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.484 local terms energy: -149.528177 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -446.775664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.775664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.938509 (E_RNA) where: Base-Base interactions energy: -302.910 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.772 local terms energy: -143.256623 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -442.843229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.843229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.212090 (E_RNA) where: Base-Base interactions energy: -301.489 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.098 local terms energy: -141.625186 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -38.056 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: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -432.117989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.117989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.581568 (E_RNA) where: Base-Base interactions energy: -295.453 where: short stacking energy: -140.444 Base-Backbone interact. energy: 0.265 local terms energy: -137.393033 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -41.819 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: 238 Temperature: 1.200000 Total energy: -426.360087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.360087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.678344 (E_RNA) where: Base-Base interactions energy: -286.656 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.507 local terms energy: -139.515525 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -38.390 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -406.212378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.212378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.620292 (E_RNA) where: Base-Base interactions energy: -278.039 where: short stacking energy: -121.997 Base-Backbone interact. energy: -0.054 local terms energy: -128.527541 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -37.141 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: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -397.289671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.289671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.765171 (E_RNA) where: Base-Base interactions energy: -267.222 where: short stacking energy: -118.442 Base-Backbone interact. energy: -0.149 local terms energy: -130.393765 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -35.239 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -384.848459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.848459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.385100 (E_RNA) where: Base-Base interactions energy: -272.755 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.252 local terms energy: -112.377795 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -40.364 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: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -478.245418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.245418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.294379 (E_RNA) where: Base-Base interactions energy: -331.418 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.618 local terms energy: -146.258266 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -467.751960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.751960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.021697 (E_RNA) where: Base-Base interactions energy: -321.887 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.245 local terms energy: -145.889560 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -457.816913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.816913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.946247 (E_RNA) where: Base-Base interactions energy: -303.718 where: short stacking energy: -139.451 Base-Backbone interact. energy: -0.006 local terms energy: -154.222123 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -39.190 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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -439.084558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.084558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.149406 (E_RNA) where: Base-Base interactions energy: -303.513 where: short stacking energy: -131.707 Base-Backbone interact. energy: -0.003 local terms energy: -135.633440 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -35.348 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: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -437.642464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.642464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.226631 (E_RNA) where: Base-Base interactions energy: -293.061 where: short stacking energy: -135.285 Base-Backbone interact. energy: -0.026 local terms energy: -145.139167 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -39.806 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: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -409.702344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.702344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.091363 (E_RNA) where: Base-Base interactions energy: -283.824 where: short stacking energy: -122.340 Base-Backbone interact. energy: -2.082 local terms energy: -124.184899 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -30.922 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -421.770085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.770085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.974999 (E_RNA) where: Base-Base interactions energy: -289.938 where: short stacking energy: -120.647 Base-Backbone interact. energy: -0.462 local terms energy: -131.575306 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.540 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: 239 Temperature: 1.250000 Total energy: -406.756243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.756243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.934394 (E_RNA) where: Base-Base interactions energy: -266.110 where: short stacking energy: -117.253 Base-Backbone interact. energy: 1.197 local terms energy: -142.021136 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -38.876 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: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -398.653653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.653653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.794965 (E_RNA) where: Base-Base interactions energy: -268.748 where: short stacking energy: -110.316 Base-Backbone interact. energy: 0.437 local terms energy: -130.483882 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -36.158 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: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -394.042160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.042160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.086785 (E_RNA) where: Base-Base interactions energy: -278.318 where: short stacking energy: -112.247 Base-Backbone interact. energy: -0.261 local terms energy: -115.507508 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -34.739 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -471.115503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.115503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.238996 (E_RNA) where: Base-Base interactions energy: -317.263 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.142 local terms energy: -153.834648 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -473.539729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.539729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.037161 (E_RNA) where: Base-Base interactions energy: -331.277 where: short stacking energy: -147.804 Base-Backbone interact. energy: 0.514 local terms energy: -143.274297 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -40.593 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: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -452.686883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.686883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.036139 (E_RNA) where: Base-Base interactions energy: -308.365 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.305 local terms energy: -144.366658 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -38.872 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: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -462.345044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.345044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.394353 (E_RNA) where: Base-Base interactions energy: -316.929 where: short stacking energy: -144.807 Base-Backbone interact. energy: -0.006 local terms energy: -145.459790 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -41.688 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -428.626395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.626395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.633253 (E_RNA) where: Base-Base interactions energy: -296.820 where: short stacking energy: -128.501 Base-Backbone interact. energy: 0.328 local terms energy: -132.140872 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -35.933 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: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -423.550621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.550621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.804707 (E_RNA) where: Base-Base interactions energy: -292.151 where: short stacking energy: -125.574 Base-Backbone interact. energy: -0.911 local terms energy: -130.742307 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -31.890 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: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -418.573763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.573763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.762970 (E_RNA) where: Base-Base interactions energy: -281.832 where: short stacking energy: -123.960 Base-Backbone interact. energy: 0.158 local terms energy: -137.089085 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -33.879 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: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -410.642361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.642361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.014556 (E_RNA) where: Base-Base interactions energy: -280.802 where: short stacking energy: -124.629 Base-Backbone interact. energy: -0.054 local terms energy: -130.158735 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -38.379 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: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -392.856020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.856020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.043215 (E_RNA) where: Base-Base interactions energy: -263.050 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.105 local terms energy: -129.888165 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -31.637 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: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -379.126048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.126048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.252721 (E_RNA) where: Base-Base interactions energy: -260.005 where: short stacking energy: -107.891 Base-Backbone interact. energy: -0.023 local terms energy: -119.225259 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -28.076 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: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -493.074871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.074871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254246 (E_RNA) where: Base-Base interactions energy: -344.119 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.191 local terms energy: -148.944112 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -476.036552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.036552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.331539 (E_RNA) where: Base-Base interactions energy: -326.654 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.608 local terms energy: -149.069659 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -456.373088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.373088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.465873 (E_RNA) where: Base-Base interactions energy: -313.918 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.141 local terms energy: -142.406899 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -462.175942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.175942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.226902 (E_RNA) where: Base-Base interactions energy: -307.529 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.489 local terms energy: -154.209120 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -437.906711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.906711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236083 (E_RNA) where: Base-Base interactions energy: -297.827 where: short stacking energy: -131.731 Base-Backbone interact. energy: -0.980 local terms energy: -139.428555 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -427.483090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.483090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.678134 (E_RNA) where: Base-Base interactions energy: -295.158 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.021 local terms energy: -132.498468 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -39.965 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -416.761555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.761555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.871793 (E_RNA) where: Base-Base interactions energy: -284.312 where: short stacking energy: -110.215 Base-Backbone interact. energy: -0.820 local terms energy: -131.739658 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -31.107 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: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -412.846972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.846972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.211256 (E_RNA) where: Base-Base interactions energy: -281.176 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.488 local terms energy: -131.546809 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -380.287854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.287854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.541500 (E_RNA) where: Base-Base interactions energy: -261.767 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.329 local terms energy: -118.444989 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -359.386140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.386140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.973148 (E_RNA) where: Base-Base interactions energy: -234.524 where: short stacking energy: -105.020 Base-Backbone interact. energy: -0.088 local terms energy: -125.361477 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -29.067 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: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -486.602438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.602438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.966697 (E_RNA) where: Base-Base interactions energy: -330.771 where: short stacking energy: -142.633 Base-Backbone interact. energy: -0.304 local terms energy: -155.891033 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -42.027 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -470.622313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.622313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.655197 (E_RNA) where: Base-Base interactions energy: -323.491 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.382 local terms energy: -146.781641 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -460.000080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.000080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.316125 (E_RNA) where: Base-Base interactions energy: -314.298 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.122 local terms energy: -145.896274 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -43.740 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: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -459.662718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.662718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.812024 (E_RNA) where: Base-Base interactions energy: -312.943 where: short stacking energy: -135.910 Base-Backbone interact. energy: -0.007 local terms energy: -146.862318 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -430.273566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.273566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.296617 (E_RNA) where: Base-Base interactions energy: -300.725 where: short stacking energy: -130.973 Base-Backbone interact. energy: -0.026 local terms energy: -129.545573 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -36.515 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: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -436.974849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.974849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.354703 (E_RNA) where: Base-Base interactions energy: -291.692 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.684 local terms energy: -144.979026 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -419.881980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.881980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.105398 (E_RNA) where: Base-Base interactions energy: -285.096 where: short stacking energy: -134.161 Base-Backbone interact. energy: 0.868 local terms energy: -135.877518 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -32.724 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: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -400.536393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.536393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.777524 (E_RNA) where: Base-Base interactions energy: -270.863 where: short stacking energy: -117.492 Base-Backbone interact. energy: -0.227 local terms energy: -129.687678 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -34.214 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: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -388.917865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.917865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.350793 (E_RNA) where: Base-Base interactions energy: -274.766 where: short stacking energy: -123.827 Base-Backbone interact. energy: -0.100 local terms energy: -114.485198 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -28.836 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: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -384.125089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.125089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.754209 (E_RNA) where: Base-Base interactions energy: -252.199 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.093 local terms energy: -132.462192 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -34.586 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -485.458723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.458723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.618168 (E_RNA) where: Base-Base interactions energy: -333.809 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.854 local terms energy: -150.955432 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -469.523035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.523035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.698124 (E_RNA) where: Base-Base interactions energy: -318.483 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.002 local terms energy: -151.213492 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -462.160759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.160759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.400880 (E_RNA) where: Base-Base interactions energy: -310.554 where: short stacking energy: -141.175 Base-Backbone interact. energy: -0.655 local terms energy: -151.191895 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -455.767825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.767825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.177466 (E_RNA) where: Base-Base interactions energy: -308.318 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.001 local terms energy: -147.857817 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -45.624 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: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -440.347509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.347509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.547351 (E_RNA) where: Base-Base interactions energy: -299.299 where: short stacking energy: -140.137 Base-Backbone interact. energy: -0.043 local terms energy: -141.205801 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -422.716851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.716851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.959499 (E_RNA) where: Base-Base interactions energy: -283.530 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.113 local terms energy: -139.316631 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -432.483248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.483248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.514395 (E_RNA) where: Base-Base interactions energy: -302.866 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.202 local terms energy: -129.446549 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -45.731 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: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -400.666225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.666225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.727611 (E_RNA) where: Base-Base interactions energy: -269.977 where: short stacking energy: -111.695 Base-Backbone interact. energy: -0.125 local terms energy: -130.625372 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -32.602 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: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -386.299291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.299291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.594894 (E_RNA) where: Base-Base interactions energy: -271.025 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.109 local terms energy: -115.460242 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -32.733 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -382.230870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.230870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.587056 (E_RNA) where: Base-Base interactions energy: -268.993 where: short stacking energy: -115.007 Base-Backbone interact. energy: -0.251 local terms energy: -113.343170 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -482.196784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.196784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.200744 (E_RNA) where: Base-Base interactions energy: -324.802 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.161 local terms energy: -157.237609 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -473.114989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.114989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.190004 (E_RNA) where: Base-Base interactions energy: -327.202 where: short stacking energy: -131.676 Base-Backbone interact. energy: 0.230 local terms energy: -146.218205 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -38.500 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -464.061544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.061544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.411396 (E_RNA) where: Base-Base interactions energy: -311.743 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.212 local terms energy: -152.455915 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -430.010822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.010822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.392216 (E_RNA) where: Base-Base interactions energy: -290.057 where: short stacking energy: -139.022 Base-Backbone interact. energy: -0.012 local terms energy: -140.322961 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -439.337197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.337197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.055508 (E_RNA) where: Base-Base interactions energy: -301.320 where: short stacking energy: -125.874 Base-Backbone interact. energy: -0.215 local terms energy: -138.521081 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -422.765955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.765955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.064354 (E_RNA) where: Base-Base interactions energy: -282.498 where: short stacking energy: -124.313 Base-Backbone interact. energy: -0.199 local terms energy: -140.367278 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -36.040 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: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -414.824202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.824202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.958691 (E_RNA) where: Base-Base interactions energy: -285.216 where: short stacking energy: -127.487 Base-Backbone interact. energy: -0.302 local terms energy: -129.441278 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -417.535629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.535629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.683508 (E_RNA) where: Base-Base interactions energy: -281.057 where: short stacking energy: -124.061 Base-Backbone interact. energy: -0.018 local terms energy: -136.608544 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -40.070 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: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -407.827722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.827722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.066238 (E_RNA) where: Base-Base interactions energy: -276.748 where: short stacking energy: -113.800 Base-Backbone interact. energy: 0.358 local terms energy: -131.676086 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -38.769 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: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -404.262952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.262952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.370499 (E_RNA) where: Base-Base interactions energy: -280.584 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.074 local terms energy: -123.712427 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -39.834 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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -470.633131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.633131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.074683 (E_RNA) where: Base-Base interactions energy: -313.103 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.497 local terms energy: -157.474595 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -44.693 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: 245 Temperature: 0.950000 Total energy: -480.467073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.467073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.479704 (E_RNA) where: Base-Base interactions energy: -332.135 where: short stacking energy: -133.091 Base-Backbone interact. energy: 0.017 local terms energy: -148.362228 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -450.561591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.561591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.613384 (E_RNA) where: Base-Base interactions energy: -307.541 where: short stacking energy: -133.673 Base-Backbone interact. energy: -1.031 local terms energy: -142.042025 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -444.801741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.801741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.012298 (E_RNA) where: Base-Base interactions energy: -312.726 where: short stacking energy: -139.337 Base-Backbone interact. energy: 1.590 local terms energy: -133.876899 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -38.117 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: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -432.702336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.702336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.971363 (E_RNA) where: Base-Base interactions energy: -289.379 where: short stacking energy: -129.141 Base-Backbone interact. energy: -0.603 local terms energy: -142.989310 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -430.434200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.434200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.483630 (E_RNA) where: Base-Base interactions energy: -290.357 where: short stacking energy: -131.790 Base-Backbone interact. energy: -1.411 local terms energy: -138.715632 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -39.565 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: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -391.164102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.164102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.241353 (E_RNA) where: Base-Base interactions energy: -255.663 where: short stacking energy: -100.387 Base-Backbone interact. energy: 1.023 local terms energy: -136.601424 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -30.520 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: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -405.372186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.372186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.572366 (E_RNA) where: Base-Base interactions energy: -270.320 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.122 local terms energy: -135.130121 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -42.090 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: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -413.381247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.381247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.675897 (E_RNA) where: Base-Base interactions energy: -291.153 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.907 local terms energy: -121.616062 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -36.747 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: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -365.594446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.594446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.651922 (E_RNA) where: Base-Base interactions energy: -252.478 where: short stacking energy: -101.736 Base-Backbone interact. energy: 0.633 local terms energy: -113.806122 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -23.809 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -483.790758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.790758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.940520 (E_RNA) where: Base-Base interactions energy: -333.475 where: short stacking energy: -142.065 Base-Backbone interact. energy: 0.989 local terms energy: -151.454166 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -464.236443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.236443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.303787 (E_RNA) where: Base-Base interactions energy: -318.698 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.004 local terms energy: -145.601559 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -42.891 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: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -455.547307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.547307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.693059 (E_RNA) where: Base-Base interactions energy: -304.184 where: short stacking energy: -130.995 Base-Backbone interact. energy: -0.007 local terms energy: -151.501600 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -458.386903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.386903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.835914 (E_RNA) where: Base-Base interactions energy: -313.567 where: short stacking energy: -133.292 Base-Backbone interact. energy: -1.188 local terms energy: -144.080790 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -433.916912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.916912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.218291 (E_RNA) where: Base-Base interactions energy: -294.718 where: short stacking energy: -135.162 Base-Backbone interact. energy: 2.622 local terms energy: -142.122235 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -435.187649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.187649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.603465 (E_RNA) where: Base-Base interactions energy: -291.102 where: short stacking energy: -133.205 Base-Backbone interact. energy: -0.688 local terms energy: -143.813024 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -422.251465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.251465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.642107 (E_RNA) where: Base-Base interactions energy: -285.058 where: short stacking energy: -131.776 Base-Backbone interact. energy: -0.055 local terms energy: -137.528289 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -42.899 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: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -412.394988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.394988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.460120 (E_RNA) where: Base-Base interactions energy: -282.789 where: short stacking energy: -122.426 Base-Backbone interact. energy: -0.314 local terms energy: -129.356459 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -33.829 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: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -406.971533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.971533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.625305 (E_RNA) where: Base-Base interactions energy: -274.507 where: short stacking energy: -123.715 Base-Backbone interact. energy: -0.101 local terms energy: -133.017295 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -36.279 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: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -376.162178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.162178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.697429 (E_RNA) where: Base-Base interactions energy: -258.936 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.001 local terms energy: -117.759843 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -28.384 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: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -491.542211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.542211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.617718 (E_RNA) where: Base-Base interactions energy: -340.255 where: short stacking energy: -145.713 Base-Backbone interact. energy: -0.471 local terms energy: -150.891546 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -458.598117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.598117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.836896 (E_RNA) where: Base-Base interactions energy: -317.906 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.001 local terms energy: -140.929467 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -38.268 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: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -470.519874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.519874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.659070 (E_RNA) where: Base-Base interactions energy: -315.028 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.284 local terms energy: -155.347408 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -46.781 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: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -441.796871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.796871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.370273 (E_RNA) where: Base-Base interactions energy: -301.003 where: short stacking energy: -137.062 Base-Backbone interact. energy: -0.360 local terms energy: -141.007749 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -39.183 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: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -430.660131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.660131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.760731 (E_RNA) where: Base-Base interactions energy: -290.575 where: short stacking energy: -129.394 Base-Backbone interact. energy: -0.930 local terms energy: -139.256468 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -36.869 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: 247 Temperature: 1.150000 Total energy: -428.601116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.601116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.738844 (E_RNA) where: Base-Base interactions energy: -305.989 where: short stacking energy: -134.285 Base-Backbone interact. energy: -0.279 local terms energy: -122.471413 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -38.314 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: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -411.835825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.835825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.071781 (E_RNA) where: Base-Base interactions energy: -274.145 where: short stacking energy: -118.244 Base-Backbone interact. energy: -0.123 local terms energy: -137.802924 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -37.237 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -405.378911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.378911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.545085 (E_RNA) where: Base-Base interactions energy: -273.135 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.211 local terms energy: -132.198310 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -31.507 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: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -396.236811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.236811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.713801 (E_RNA) where: Base-Base interactions energy: -263.054 where: short stacking energy: -121.841 Base-Backbone interact. energy: -0.353 local terms energy: -133.306658 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -36.474 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: 247 Temperature: 1.350000 Total energy: -368.196857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.196857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.922399 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -110.617 Base-Backbone interact. energy: -1.830 local terms energy: -112.946085 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -26.620 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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -479.409069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.409069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.566705 (E_RNA) where: Base-Base interactions energy: -326.306 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.291 local terms energy: -152.969432 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -471.744657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.744657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.228932 (E_RNA) where: Base-Base interactions energy: -316.280 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.004 local terms energy: -155.944934 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -458.502260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.502260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.684623 (E_RNA) where: Base-Base interactions energy: -309.506 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.199 local terms energy: -148.979411 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -41.553 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -457.300478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.300478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.443142 (E_RNA) where: Base-Base interactions energy: -310.690 where: short stacking energy: -146.608 Base-Backbone interact. energy: -0.011 local terms energy: -146.742475 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -436.630977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.630977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.028720 (E_RNA) where: Base-Base interactions energy: -301.269 where: short stacking energy: -138.274 Base-Backbone interact. energy: -0.205 local terms energy: -135.554316 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -40.661 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -441.174889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.174889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.405684 (E_RNA) where: Base-Base interactions energy: -298.665 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.004 local terms energy: -142.737211 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -39.659 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: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -429.550224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.550224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.838010 (E_RNA) where: Base-Base interactions energy: -280.963 where: short stacking energy: -125.914 Base-Backbone interact. energy: -0.122 local terms energy: -148.753305 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -40.514 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -400.877131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.877131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.155450 (E_RNA) where: Base-Base interactions energy: -278.996 where: short stacking energy: -123.853 Base-Backbone interact. energy: -0.010 local terms energy: -122.150099 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -377.731809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.731809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.169280 (E_RNA) where: Base-Base interactions energy: -252.791 where: short stacking energy: -111.219 Base-Backbone interact. energy: -0.412 local terms energy: -124.965851 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -384.050898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.050898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.176437 (E_RNA) where: Base-Base interactions energy: -266.774 where: short stacking energy: -117.421 Base-Backbone interact. energy: -0.328 local terms energy: -117.073620 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -27.398 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -494.756920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.756920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.945294 (E_RNA) where: Base-Base interactions energy: -336.540 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.965 local terms energy: -157.440309 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -474.421516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.421516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.456508 (E_RNA) where: Base-Base interactions energy: -320.571 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.020 local terms energy: -153.865647 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -44.230 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: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -463.098198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.098198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.385078 (E_RNA) where: Base-Base interactions energy: -308.407 where: short stacking energy: -138.593 Base-Backbone interact. energy: -0.188 local terms energy: -154.789251 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -46.203 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: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -455.890999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.890999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.938187 (E_RNA) where: Base-Base interactions energy: -303.513 where: short stacking energy: -142.260 Base-Backbone interact. energy: -0.525 local terms energy: -151.899715 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -40.465 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: 249 Temperature: 1.100000 Total energy: -433.870550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.870550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.980339 (E_RNA) where: Base-Base interactions energy: -301.434 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.914 local terms energy: -131.632652 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -36.680 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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -428.317318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.317318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.718115 (E_RNA) where: Base-Base interactions energy: -289.763 where: short stacking energy: -132.507 Base-Backbone interact. energy: -0.704 local terms energy: -138.251432 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -452.931198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.931198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.067605 (E_RNA) where: Base-Base interactions energy: -313.229 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.051 local terms energy: -139.786757 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -40.847 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: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -386.271099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.271099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.822219 (E_RNA) where: Base-Base interactions energy: -267.129 where: short stacking energy: -113.339 Base-Backbone interact. energy: 0.402 local terms energy: -120.095913 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -29.221 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: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -387.748033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.748033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.090612 (E_RNA) where: Base-Base interactions energy: -259.974 where: short stacking energy: -108.572 Base-Backbone interact. energy: -0.438 local terms energy: -127.678785 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -31.468 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: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -357.179616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.179616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.599257 (E_RNA) where: Base-Base interactions energy: -246.398 where: short stacking energy: -105.019 Base-Backbone interact. energy: -1.269 local terms energy: -109.932491 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -25.990 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: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -490.317970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.317970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.587004 (E_RNA) where: Base-Base interactions energy: -327.361 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.175 local terms energy: -163.050855 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -463.671348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.671348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.969739 (E_RNA) where: Base-Base interactions energy: -308.724 where: short stacking energy: -139.237 Base-Backbone interact. energy: 0.474 local terms energy: -155.719376 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -40.217 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: 250 Temperature: 1.000000 Total energy: -460.771681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.771681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.194299 (E_RNA) where: Base-Base interactions energy: -308.341 where: short stacking energy: -130.010 Base-Backbone interact. energy: -0.213 local terms energy: -152.640188 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -444.939709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.939709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.235362 (E_RNA) where: Base-Base interactions energy: -305.834 where: short stacking energy: -137.062 Base-Backbone interact. energy: -0.201 local terms energy: -139.200693 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -443.045543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.045543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.168266 (E_RNA) where: Base-Base interactions energy: -298.976 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.030 local terms energy: -144.161564 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -422.931874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.931874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.237357 (E_RNA) where: Base-Base interactions energy: -292.334 where: short stacking energy: -126.715 Base-Backbone interact. energy: 0.027 local terms energy: -130.930339 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -417.575241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.575241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.457195 (E_RNA) where: Base-Base interactions energy: -275.571 where: short stacking energy: -127.579 Base-Backbone interact. energy: -0.109 local terms energy: -142.777053 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -37.106 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: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -409.105384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.105384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.732414 (E_RNA) where: Base-Base interactions energy: -274.428 where: short stacking energy: -115.157 Base-Backbone interact. energy: -0.113 local terms energy: -135.191109 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -397.246969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.246969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.576903 (E_RNA) where: Base-Base interactions energy: -272.720 where: short stacking energy: -123.449 Base-Backbone interact. energy: 0.156 local terms energy: -125.013558 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -35.629 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: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -369.506802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.506802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.786796 (E_RNA) where: Base-Base interactions energy: -245.917 where: short stacking energy: -102.810 Base-Backbone interact. energy: -1.736 local terms energy: -122.134351 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -30.730 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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -484.140490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.140490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.218314 (E_RNA) where: Base-Base interactions energy: -330.788 where: short stacking energy: -142.790 Base-Backbone interact. energy: -0.354 local terms energy: -153.076337 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -474.287551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.287551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.583178 (E_RNA) where: Base-Base interactions energy: -316.456 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.027 local terms energy: -158.100129 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -48.055 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: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -461.681097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.681097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.066779 (E_RNA) where: Base-Base interactions energy: -315.700 where: short stacking energy: -142.646 Base-Backbone interact. energy: 0.417 local terms energy: -146.783601 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -39.826 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: 251 Temperature: 1.050000 Total energy: -451.698103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.698103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.719420 (E_RNA) where: Base-Base interactions energy: -312.761 where: short stacking energy: -143.479 Base-Backbone interact. energy: 0.511 local terms energy: -139.468661 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -38.768 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -445.934739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.934739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.025189 (E_RNA) where: Base-Base interactions energy: -294.642 where: short stacking energy: -132.291 Base-Backbone interact. energy: -0.074 local terms energy: -151.309499 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -43.325 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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -427.104754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.104754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.855377 (E_RNA) where: Base-Base interactions energy: -287.501 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.231 local terms energy: -140.124238 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -411.598068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.598068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.930271 (E_RNA) where: Base-Base interactions energy: -275.613 where: short stacking energy: -123.455 Base-Backbone interact. energy: 0.943 local terms energy: -137.260545 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -34.231 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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -410.044578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.044578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.118926 (E_RNA) where: Base-Base interactions energy: -273.359 where: short stacking energy: -118.663 Base-Backbone interact. energy: 0.822 local terms energy: -137.582096 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -36.046 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -379.793026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.793026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.179533 (E_RNA) where: Base-Base interactions energy: -260.028 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.062 local terms energy: -120.089893 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -381.302849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.302849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.569930 (E_RNA) where: Base-Base interactions energy: -257.895 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.166 local terms energy: -123.509235 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -32.993 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -487.133012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.133012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.225515 (E_RNA) where: Base-Base interactions energy: -337.604 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.223 local terms energy: -149.398941 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -467.643552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.643552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.700494 (E_RNA) where: Base-Base interactions energy: -313.205 where: short stacking energy: -146.131 Base-Backbone interact. energy: 0.824 local terms energy: -155.319767 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -42.993 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -440.131911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.131911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.157491 (E_RNA) where: Base-Base interactions energy: -301.152 where: short stacking energy: -133.884 Base-Backbone interact. energy: -1.147 local terms energy: -137.858722 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -37.064 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: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -454.262490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.262490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.401975 (E_RNA) where: Base-Base interactions energy: -314.332 where: short stacking energy: -140.405 Base-Backbone interact. energy: 0.805 local terms energy: -140.875165 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -430.718659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.718659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.946411 (E_RNA) where: Base-Base interactions energy: -290.692 where: short stacking energy: -126.562 Base-Backbone interact. energy: -0.316 local terms energy: -139.937733 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -436.103983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.103983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.191020 (E_RNA) where: Base-Base interactions energy: -296.902 where: short stacking energy: -123.433 Base-Backbone interact. energy: -1.241 local terms energy: -138.048282 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -36.565 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -419.063659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.063659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.269047 (E_RNA) where: Base-Base interactions energy: -292.772 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.538 local terms energy: -125.959365 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -37.193 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: 252 Temperature: 1.250000 Total energy: -427.888443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.888443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.554773 (E_RNA) where: Base-Base interactions energy: -295.596 where: short stacking energy: -131.700 Base-Backbone interact. energy: -0.041 local terms energy: -132.917512 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -369.315074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.315074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.444262 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -111.159 Base-Backbone interact. energy: 1.031 local terms energy: -122.177058 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -25.721 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -365.025811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.025811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.979767 (E_RNA) where: Base-Base interactions energy: -245.798 where: short stacking energy: -106.393 Base-Backbone interact. energy: -0.670 local terms energy: -119.511499 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -483.282962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.282962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.467153 (E_RNA) where: Base-Base interactions energy: -325.891 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.244 local terms energy: -157.332328 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -39.773 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -455.496068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.496068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.529461 (E_RNA) where: Base-Base interactions energy: -305.577 where: short stacking energy: -135.397 Base-Backbone interact. energy: -0.577 local terms energy: -149.375322 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -459.602462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.602462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.081458 (E_RNA) where: Base-Base interactions energy: -302.446 where: short stacking energy: -137.236 Base-Backbone interact. energy: -0.013 local terms energy: -157.622795 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -41.934 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -448.748095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.748095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.993129 (E_RNA) where: Base-Base interactions energy: -299.542 where: short stacking energy: -139.495 Base-Backbone interact. energy: 0.050 local terms energy: -149.501776 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -431.313015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.313015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.313015 (E_RNA) where: Base-Base interactions energy: -294.154 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.164 local terms energy: -136.994895 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -432.522994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.522994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.604383 (E_RNA) where: Base-Base interactions energy: -289.701 where: short stacking energy: -133.960 Base-Backbone interact. energy: -1.530 local terms energy: -141.373685 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -415.090188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.090188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.224206 (E_RNA) where: Base-Base interactions energy: -284.131 where: short stacking energy: -125.155 Base-Backbone interact. energy: -0.164 local terms energy: -130.929176 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -394.515895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.515895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.767153 (E_RNA) where: Base-Base interactions energy: -267.670 where: short stacking energy: -112.303 Base-Backbone interact. energy: -0.216 local terms energy: -126.882092 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -31.424 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: 253 Temperature: 1.300000 Total energy: -375.474631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.474631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.829222 (E_RNA) where: Base-Base interactions energy: -260.304 where: short stacking energy: -116.586 Base-Backbone interact. energy: -0.643 local terms energy: -114.882083 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -362.699128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.699128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.724574 (E_RNA) where: Base-Base interactions energy: -263.776 where: short stacking energy: -109.501 Base-Backbone interact. energy: -0.129 local terms energy: -98.820001 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -7.103 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -29.802 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: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -490.938983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.938983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.244906 (E_RNA) where: Base-Base interactions energy: -333.161 where: short stacking energy: -143.548 Base-Backbone interact. energy: -0.275 local terms energy: -157.808973 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -475.133193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.133193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.302517 (E_RNA) where: Base-Base interactions energy: -318.172 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.284 local terms energy: -156.846808 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -464.903844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.903844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.160927 (E_RNA) where: Base-Base interactions energy: -320.297 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.001 local terms energy: -144.862699 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -451.196498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.196498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.498937 (E_RNA) where: Base-Base interactions energy: -295.700 where: short stacking energy: -130.874 Base-Backbone interact. energy: -0.124 local terms energy: -155.675287 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -39.386 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: 254 Temperature: 1.100000 Total energy: -444.183550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.183550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.672043 (E_RNA) where: Base-Base interactions energy: -296.208 where: short stacking energy: -132.693 Base-Backbone interact. energy: -0.163 local terms energy: -148.301167 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -40.231 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: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -420.346684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.346684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.452346 (E_RNA) where: Base-Base interactions energy: -298.488 where: short stacking energy: -122.209 Base-Backbone interact. energy: 1.318 local terms energy: -123.282355 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -31.215 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: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -418.614368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.614368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.872159 (E_RNA) where: Base-Base interactions energy: -283.143 where: short stacking energy: -127.112 Base-Backbone interact. energy: -0.656 local terms energy: -135.073057 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -35.804 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -403.450060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.450060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.543157 (E_RNA) where: Base-Base interactions energy: -272.346 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.036 local terms energy: -131.160285 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -30.807 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -388.869187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.869187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.766066 (E_RNA) where: Base-Base interactions energy: -257.193 where: short stacking energy: -121.036 Base-Backbone interact. energy: 0.549 local terms energy: -134.122182 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -366.586235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.586235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.080403 (E_RNA) where: Base-Base interactions energy: -254.281 where: short stacking energy: -109.275 Base-Backbone interact. energy: -1.047 local terms energy: -111.751505 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -28.578 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: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -486.688834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.688834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.696850 (E_RNA) where: Base-Base interactions energy: -335.465 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.730 local terms energy: -150.501542 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -37.934 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -475.352600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.352600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.388730 (E_RNA) where: Base-Base interactions energy: -315.023 where: short stacking energy: -143.025 Base-Backbone interact. energy: -0.013 local terms energy: -160.352769 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -461.248396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.248396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.430378 (E_RNA) where: Base-Base interactions energy: -313.381 where: short stacking energy: -143.417 Base-Backbone interact. energy: 0.881 local terms energy: -148.930744 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -39.840 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: 255 Temperature: 1.050000 Total energy: -434.359162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.359162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.552922 (E_RNA) where: Base-Base interactions energy: -294.242 where: short stacking energy: -130.309 Base-Backbone interact. energy: -0.038 local terms energy: -140.273548 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -36.184 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: 255 Temperature: 1.100000 Total energy: -437.549938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.549938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.731438 (E_RNA) where: Base-Base interactions energy: -290.292 where: short stacking energy: -128.065 Base-Backbone interact. energy: -0.397 local terms energy: -147.042401 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -36.659 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -434.529671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.529671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.650861 (E_RNA) where: Base-Base interactions energy: -291.104 where: short stacking energy: -122.714 Base-Backbone interact. energy: 0.716 local terms energy: -144.262402 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -38.174 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: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -445.271338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.271338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.328198 (E_RNA) where: Base-Base interactions energy: -304.294 where: short stacking energy: -132.080 Base-Backbone interact. energy: 1.089 local terms energy: -142.123186 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -36.402 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -400.507773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.507773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.757558 (E_RNA) where: Base-Base interactions energy: -269.668 where: short stacking energy: -111.649 Base-Backbone interact. energy: 0.067 local terms energy: -131.157159 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -32.942 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: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -388.969393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.969393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.744098 (E_RNA) where: Base-Base interactions energy: -272.774 where: short stacking energy: -118.452 Base-Backbone interact. energy: -0.440 local terms energy: -116.530120 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -354.556629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.556629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.826136 (E_RNA) where: Base-Base interactions energy: -240.334 where: short stacking energy: -95.399 Base-Backbone interact. energy: 0.658 local terms energy: -115.149472 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -23.242 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -481.438819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.438819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.526863 (E_RNA) where: Base-Base interactions energy: -331.473 where: short stacking energy: -139.811 Base-Backbone interact. energy: -0.236 local terms energy: -149.817644 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -38.845 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: 256 Temperature: 0.950000 Total energy: -473.818957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.818957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.116525 (E_RNA) where: Base-Base interactions energy: -316.109 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.436 local terms energy: -157.572061 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.862 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -445.530434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.530434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.765403 (E_RNA) where: Base-Base interactions energy: -310.326 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.005 local terms energy: -135.435105 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -445.646142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.646142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.905683 (E_RNA) where: Base-Base interactions energy: -306.470 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.010 local terms energy: -139.426168 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -41.619 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: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -434.608507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.608507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.808182 (E_RNA) where: Base-Base interactions energy: -296.361 where: short stacking energy: -122.871 Base-Backbone interact. energy: -0.550 local terms energy: -137.897251 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -436.374120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.374120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.729329 (E_RNA) where: Base-Base interactions energy: -297.618 where: short stacking energy: -131.734 Base-Backbone interact. energy: -0.700 local terms energy: -138.411493 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -422.355459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.355459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.481448 (E_RNA) where: Base-Base interactions energy: -293.020 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.058 local terms energy: -129.403610 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -35.307 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: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -389.437811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.437811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.475683 (E_RNA) where: Base-Base interactions energy: -268.469 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.324 local terms energy: -120.681958 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -31.278 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -381.557265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.557265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.623942 (E_RNA) where: Base-Base interactions energy: -260.404 where: short stacking energy: -113.075 Base-Backbone interact. energy: -1.878 local terms energy: -119.341465 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -28.831 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -391.402590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.402590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.663094 (E_RNA) where: Base-Base interactions energy: -259.560 where: short stacking energy: -107.998 Base-Backbone interact. energy: -0.321 local terms energy: -131.782805 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -27.894 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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -475.584160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.584160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.692488 (E_RNA) where: Base-Base interactions energy: -330.053 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.622 local terms energy: -145.017312 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -468.233245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.233245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.693682 (E_RNA) where: Base-Base interactions energy: -315.392 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.018 local terms energy: -153.284430 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -44.093 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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -457.049038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.049038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.239801 (E_RNA) where: Base-Base interactions energy: -315.194 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.218 local terms energy: -141.827350 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -459.803411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.803411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.298523 (E_RNA) where: Base-Base interactions energy: -309.156 where: short stacking energy: -140.940 Base-Backbone interact. energy: 0.217 local terms energy: -151.359501 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -441.583076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.583076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.707531 (E_RNA) where: Base-Base interactions energy: -292.116 where: short stacking energy: -138.380 Base-Backbone interact. energy: -0.932 local terms energy: -148.659452 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -39.321 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -442.352411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.352411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.595240 (E_RNA) where: Base-Base interactions energy: -297.207 where: short stacking energy: -137.878 Base-Backbone interact. energy: -0.012 local terms energy: -145.375454 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -41.036 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: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -433.430100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.430100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.811136 (E_RNA) where: Base-Base interactions energy: -293.566 where: short stacking energy: -138.306 Base-Backbone interact. energy: -0.458 local terms energy: -139.787142 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -39.414 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -376.081824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.081824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.460923 (E_RNA) where: Base-Base interactions energy: -253.208 where: short stacking energy: -110.111 Base-Backbone interact. energy: 1.806 local terms energy: -125.058635 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -25.350 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -401.954810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.954810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.084570 (E_RNA) where: Base-Base interactions energy: -278.461 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.368 local terms energy: -123.255678 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -30.625 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -390.115321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.115321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.600651 (E_RNA) where: Base-Base interactions energy: -273.338 where: short stacking energy: -117.672 Base-Backbone interact. energy: -0.757 local terms energy: -116.504782 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -31.081 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: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -476.551567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.551567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.891201 (E_RNA) where: Base-Base interactions energy: -326.553 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.010 local terms energy: -150.327998 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -461.218479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.218479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.508376 (E_RNA) where: Base-Base interactions energy: -318.268 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.236 local terms energy: -143.003695 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -35.963 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -466.747564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.747564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.756978 (E_RNA) where: Base-Base interactions energy: -303.792 where: short stacking energy: -137.396 Base-Backbone interact. energy: -0.076 local terms energy: -162.889955 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -47.673 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -439.126429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.126429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.373000 (E_RNA) where: Base-Base interactions energy: -310.361 where: short stacking energy: -142.890 Base-Backbone interact. energy: -0.351 local terms energy: -128.660825 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -435.281111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.281111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.807503 (E_RNA) where: Base-Base interactions energy: -291.411 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.109 local terms energy: -144.287139 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -38.279 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: 258 Temperature: 1.150000 Total energy: -423.379992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.379992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.639044 (E_RNA) where: Base-Base interactions energy: -291.693 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.103 local terms energy: -131.843024 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -425.252313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.252313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.648566 (E_RNA) where: Base-Base interactions energy: -293.636 where: short stacking energy: -127.613 Base-Backbone interact. energy: -0.216 local terms energy: -131.797145 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -365.130077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.130077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.628237 (E_RNA) where: Base-Base interactions energy: -259.399 where: short stacking energy: -112.655 Base-Backbone interact. energy: -2.016 local terms energy: -104.213110 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -399.102517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.102517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.518739 (E_RNA) where: Base-Base interactions energy: -263.456 where: short stacking energy: -118.877 Base-Backbone interact. energy: 0.197 local terms energy: -136.260313 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -33.269 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -350.825210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.825210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.922299 (E_RNA) where: Base-Base interactions energy: -240.737 where: short stacking energy: -96.759 Base-Backbone interact. energy: -0.372 local terms energy: -109.812964 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -20.186 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: 259 Temperature: 0.900000 Total energy: -479.604392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.604392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.678838 (E_RNA) where: Base-Base interactions energy: -325.576 where: short stacking energy: -160.425 Base-Backbone interact. energy: 0.762 local terms energy: -154.865249 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -462.220891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.220891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.352706 (E_RNA) where: Base-Base interactions energy: -306.909 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.005 local terms energy: -155.438716 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -458.490214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.490214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.887570 (E_RNA) where: Base-Base interactions energy: -314.339 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.089 local terms energy: -144.459112 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -39.488 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -439.586554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.586554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.727269 (E_RNA) where: Base-Base interactions energy: -298.075 where: short stacking energy: -133.327 Base-Backbone interact. energy: -0.280 local terms energy: -141.372106 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -40.700 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -437.914111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.914111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.320882 (E_RNA) where: Base-Base interactions energy: -292.259 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.858 local terms energy: -145.203235 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -39.898 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -425.051362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.051362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.217104 (E_RNA) where: Base-Base interactions energy: -284.676 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.012 local terms energy: -140.528604 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -409.135776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.135776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.777273 (E_RNA) where: Base-Base interactions energy: -281.380 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.120 local terms energy: -128.277607 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -37.500 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -391.895587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.895587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.033838 (E_RNA) where: Base-Base interactions energy: -273.883 where: short stacking energy: -119.394 Base-Backbone interact. energy: 0.655 local terms energy: -118.805898 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -31.389 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: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -388.534777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.534777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.783625 (E_RNA) where: Base-Base interactions energy: -274.336 where: short stacking energy: -117.607 Base-Backbone interact. energy: 2.477 local terms energy: -116.924215 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -27.743 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: 259 Temperature: 1.350000 Total energy: -380.900507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.900507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.556582 (E_RNA) where: Base-Base interactions energy: -275.092 where: short stacking energy: -125.182 Base-Backbone interact. energy: 0.715 local terms energy: -107.180295 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -478.668535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.668535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.708165 (E_RNA) where: Base-Base interactions energy: -323.570 where: short stacking energy: -151.313 Base-Backbone interact. energy: -0.219 local terms energy: -154.919083 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -39.882 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -478.005478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.005478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.059482 (E_RNA) where: Base-Base interactions energy: -320.148 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.002 local terms energy: -157.909773 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -473.329331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.329331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.491921 (E_RNA) where: Base-Base interactions energy: -311.477 where: short stacking energy: -144.115 Base-Backbone interact. energy: -0.019 local terms energy: -161.995942 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -47.428 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: 260 Temperature: 1.050000 Total energy: -427.254852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.254852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.496208 (E_RNA) where: Base-Base interactions energy: -289.820 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.592 local terms energy: -137.084190 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -36.669 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -431.535990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.535990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.598624 (E_RNA) where: Base-Base interactions energy: -295.341 where: short stacking energy: -136.303 Base-Backbone interact. energy: -0.101 local terms energy: -136.156443 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -432.357578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.357578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.448931 (E_RNA) where: Base-Base interactions energy: -288.844 where: short stacking energy: -133.086 Base-Backbone interact. energy: -0.594 local terms energy: -143.010703 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -412.487843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.487843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.864262 (E_RNA) where: Base-Base interactions energy: -281.046 where: short stacking energy: -120.540 Base-Backbone interact. energy: -0.011 local terms energy: -131.807841 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -39.175 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: 260 Temperature: 1.250000 Total energy: -376.519184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.519184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.765908 (E_RNA) where: Base-Base interactions energy: -249.778 where: short stacking energy: -103.932 Base-Backbone interact. energy: -0.887 local terms energy: -126.100948 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -28.966 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -397.952718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.952718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.329488 (E_RNA) where: Base-Base interactions energy: -262.031 where: short stacking energy: -116.891 Base-Backbone interact. energy: -0.307 local terms energy: -135.991427 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -34.438 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: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -371.965978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.965978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.102045 (E_RNA) where: Base-Base interactions energy: -253.545 where: short stacking energy: -101.899 Base-Backbone interact. energy: 0.290 local terms energy: -118.847106 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -30.206 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -468.001773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.001773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.107903 (E_RNA) where: Base-Base interactions energy: -313.399 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.120 local terms energy: -154.589098 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -479.633742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.633742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.652411 (E_RNA) where: Base-Base interactions energy: -322.983 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.581 local terms energy: -156.089011 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -41.229 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -467.522035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.522035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.628991 (E_RNA) where: Base-Base interactions energy: -312.738 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.084 local terms energy: -154.807614 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -45.529 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: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -456.298936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.298936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.571313 (E_RNA) where: Base-Base interactions energy: -314.304 where: short stacking energy: -145.075 Base-Backbone interact. energy: 0.220 local terms energy: -142.487369 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -445.584993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.584993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.750381 (E_RNA) where: Base-Base interactions energy: -309.826 where: short stacking energy: -144.408 Base-Backbone interact. energy: -0.019 local terms energy: -135.905709 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -433.088609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.088609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.117355 (E_RNA) where: Base-Base interactions energy: -300.150 where: short stacking energy: -131.875 Base-Backbone interact. energy: -0.044 local terms energy: -132.922955 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -415.840295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.840295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.065277 (E_RNA) where: Base-Base interactions energy: -283.178 where: short stacking energy: -117.626 Base-Backbone interact. energy: 0.182 local terms energy: -133.069043 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -31.853 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -390.947093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.947093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.005922 (E_RNA) where: Base-Base interactions energy: -262.159 where: short stacking energy: -118.127 Base-Backbone interact. energy: 0.381 local terms energy: -129.227998 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -34.441 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: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -354.046709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.046709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.361046 (E_RNA) where: Base-Base interactions energy: -242.052 where: short stacking energy: -101.434 Base-Backbone interact. energy: -0.024 local terms energy: -112.285210 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -25.604 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: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -365.616582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.616582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.865169 (E_RNA) where: Base-Base interactions energy: -252.263 where: short stacking energy: -110.819 Base-Backbone interact. energy: -0.060 local terms energy: -113.541908 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -28.115 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: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -476.939961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.939961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.998651 (E_RNA) where: Base-Base interactions energy: -316.494 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.228 local terms energy: -160.276563 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -46.902 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -471.588200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.588200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.743257 (E_RNA) where: Base-Base interactions energy: -315.502 where: short stacking energy: -146.653 Base-Backbone interact. energy: -0.186 local terms energy: -156.055390 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.362 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -448.511029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.511029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.666325 (E_RNA) where: Base-Base interactions energy: -307.999 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.031 local terms energy: -140.635995 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -38.124 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: 262 Temperature: 1.050000 Total energy: -451.256924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.256924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.441714 (E_RNA) where: Base-Base interactions energy: -311.440 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.095 local terms energy: -139.906873 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -40.754 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: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -419.703848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.703848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.077730 (E_RNA) where: Base-Base interactions energy: -285.259 where: short stacking energy: -124.924 Base-Backbone interact. energy: 0.048 local terms energy: -134.867407 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -443.122271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.122271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.154763 (E_RNA) where: Base-Base interactions energy: -301.772 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.446 local terms energy: -140.936528 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -38.906 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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -417.011327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.011327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.773780 (E_RNA) where: Base-Base interactions energy: -277.830 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.136 local terms energy: -139.808317 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -39.201 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -411.259878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.259878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.465013 (E_RNA) where: Base-Base interactions energy: -289.569 where: short stacking energy: -125.053 Base-Backbone interact. energy: -0.456 local terms energy: -121.440387 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -34.323 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -379.326235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.326235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.954061 (E_RNA) where: Base-Base interactions energy: -266.446 where: short stacking energy: -122.414 Base-Backbone interact. energy: 0.907 local terms energy: -114.414316 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -30.276 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: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -359.821422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.821422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.026533 (E_RNA) where: Base-Base interactions energy: -244.758 where: short stacking energy: -102.195 Base-Backbone interact. energy: -0.156 local terms energy: -115.112654 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -21.370 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: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -487.197776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.197776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.221413 (E_RNA) where: Base-Base interactions energy: -330.465 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.181 local terms energy: -156.575483 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -48.006 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: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -468.594402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.594402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.649978 (E_RNA) where: Base-Base interactions energy: -316.206 where: short stacking energy: -151.763 Base-Backbone interact. energy: 0.141 local terms energy: -152.585332 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -47.504 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: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -444.340776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.340776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.775113 (E_RNA) where: Base-Base interactions energy: -293.613 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.755 local terms energy: -150.407146 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -37.800 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: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -453.000201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.000201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.707820 (E_RNA) where: Base-Base interactions energy: -306.461 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.003 local terms energy: -147.244313 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -44.458 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: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -422.072563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.072563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.115024 (E_RNA) where: Base-Base interactions energy: -296.677 where: short stacking energy: -124.163 Base-Backbone interact. energy: -1.132 local terms energy: -124.305891 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -39.286 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -434.669917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.669917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.932498 (E_RNA) where: Base-Base interactions energy: -292.650 where: short stacking energy: -138.121 Base-Backbone interact. energy: -0.011 local terms energy: -142.272340 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -430.778817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.778817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.003149 (E_RNA) where: Base-Base interactions energy: -286.099 where: short stacking energy: -127.347 Base-Backbone interact. energy: -1.675 local terms energy: -143.228972 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -414.580503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.580503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.660421 (E_RNA) where: Base-Base interactions energy: -276.461 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.090 local terms energy: -138.109296 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -40.113 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -377.505717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.505717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.097265 (E_RNA) where: Base-Base interactions energy: -252.938 where: short stacking energy: -109.595 Base-Backbone interact. energy: -1.646 local terms energy: -123.513822 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -27.744 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -362.246972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.246972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.906924 (E_RNA) where: Base-Base interactions energy: -247.334 where: short stacking energy: -106.297 Base-Backbone interact. energy: -1.056 local terms energy: -114.516543 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -28.392 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: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -485.449064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.449064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.502809 (E_RNA) where: Base-Base interactions energy: -321.818 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.026 local terms energy: -163.658978 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -46.395 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -468.444894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.444894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.757005 (E_RNA) where: Base-Base interactions energy: -314.100 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.577 local terms energy: -154.079368 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -452.047926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.047926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.142542 (E_RNA) where: Base-Base interactions energy: -303.909 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.386 local terms energy: -147.847231 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -42.528 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -453.556238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.556238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.095215 (E_RNA) where: Base-Base interactions energy: -305.865 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.058 local terms energy: -148.171897 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -41.212 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: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -431.556320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.556320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.695384 (E_RNA) where: Base-Base interactions energy: -300.554 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.555 local terms energy: -130.586055 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -34.069 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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -413.241054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.241054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.460443 (E_RNA) where: Base-Base interactions energy: -275.368 where: short stacking energy: -115.204 Base-Backbone interact. energy: -0.109 local terms energy: -137.983112 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -36.707 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: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -421.073779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.073779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.390863 (E_RNA) where: Base-Base interactions energy: -291.079 where: short stacking energy: -127.747 Base-Backbone interact. energy: 0.857 local terms energy: -131.168746 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -414.396231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.396231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.845415 (E_RNA) where: Base-Base interactions energy: -286.110 where: short stacking energy: -119.578 Base-Backbone interact. energy: -0.013 local terms energy: -128.722445 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -392.161811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.161811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.408078 (E_RNA) where: Base-Base interactions energy: -255.877 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.099 local terms energy: -136.432073 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -386.472450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.472450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.673298 (E_RNA) where: Base-Base interactions energy: -257.479 where: short stacking energy: -109.238 Base-Backbone interact. energy: 2.003 local terms energy: -131.197415 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -28.683 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -481.464297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.464297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.499302 (E_RNA) where: Base-Base interactions energy: -322.517 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.017 local terms energy: -158.965670 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -43.111 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: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -460.961148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.961148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.996580 (E_RNA) where: Base-Base interactions energy: -308.657 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.730 local terms energy: -151.609546 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -39.199 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: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -458.860698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.860698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.965819 (E_RNA) where: Base-Base interactions energy: -306.790 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.738 local terms energy: -151.437596 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -40.246 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -418.454254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.454254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.792183 (E_RNA) where: Base-Base interactions energy: -284.129 where: short stacking energy: -118.604 Base-Backbone interact. energy: 1.035 local terms energy: -135.697987 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -436.534711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.534711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.755732 (E_RNA) where: Base-Base interactions energy: -294.969 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.021 local terms energy: -141.765928 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -39.845 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: 265 Temperature: 1.150000 Total energy: -430.658840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.658840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.911410 (E_RNA) where: Base-Base interactions energy: -300.254 where: short stacking energy: -128.913 Base-Backbone interact. energy: 0.908 local terms energy: -131.564900 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -423.649708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.649708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.852218 (E_RNA) where: Base-Base interactions energy: -296.139 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.003 local terms energy: -127.710356 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -36.374 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -408.587666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.587666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.760869 (E_RNA) where: Base-Base interactions energy: -288.208 where: short stacking energy: -127.985 Base-Backbone interact. energy: 0.601 local terms energy: -121.153712 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -411.959021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.959021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.996332 (E_RNA) where: Base-Base interactions energy: -283.550 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.556 local terms energy: -127.890659 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -32.105 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: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -395.917733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.917733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.433628 (E_RNA) where: Base-Base interactions energy: -272.651 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.492 local terms energy: -123.291008 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -34.467 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: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -488.512518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.512518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.787594 (E_RNA) where: Base-Base interactions energy: -329.225 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.271 local terms energy: -159.292178 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -44.015 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: 266 Temperature: 0.950000 Total energy: -484.010775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.010775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.162429 (E_RNA) where: Base-Base interactions energy: -330.054 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.405 local terms energy: -153.704076 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -468.698955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.698955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.047928 (E_RNA) where: Base-Base interactions energy: -305.547 where: short stacking energy: -143.107 Base-Backbone interact. energy: -0.002 local terms energy: -163.498928 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -47.030 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: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -433.367549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.367549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.429224 (E_RNA) where: Base-Base interactions energy: -298.102 where: short stacking energy: -135.202 Base-Backbone interact. energy: -0.613 local terms energy: -134.714967 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -38.495 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -446.532119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.532119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.668656 (E_RNA) where: Base-Base interactions energy: -311.117 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.566 local terms energy: -134.986521 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -37.969 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -426.914813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.914813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.214069 (E_RNA) where: Base-Base interactions energy: -303.527 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.942 local terms energy: -122.745379 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -40.734 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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -405.058094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.058094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.268533 (E_RNA) where: Base-Base interactions energy: -272.279 where: short stacking energy: -119.992 Base-Backbone interact. energy: -0.021 local terms energy: -132.967952 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -38.252 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: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -433.938268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.938268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.188297 (E_RNA) where: Base-Base interactions energy: -293.575 where: short stacking energy: -132.678 Base-Backbone interact. energy: -0.131 local terms energy: -140.482703 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -42.103 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: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -424.979954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.979954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.778574 (E_RNA) where: Base-Base interactions energy: -290.095 where: short stacking energy: -127.118 Base-Backbone interact. energy: -0.114 local terms energy: -135.568989 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -389.133612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.133612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.528970 (E_RNA) where: Base-Base interactions energy: -256.428 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.166 local terms energy: -132.934970 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -30.137 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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -486.671094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.671094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.889912 (E_RNA) where: Base-Base interactions energy: -324.563 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.171 local terms energy: -162.155461 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -45.127 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: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -476.821468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.821468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.228303 (E_RNA) where: Base-Base interactions energy: -313.687 where: short stacking energy: -137.028 Base-Backbone interact. energy: -0.008 local terms energy: -163.532693 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -465.674239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.674239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.473083 (E_RNA) where: Base-Base interactions energy: -316.858 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.015 local terms energy: -149.599824 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -445.862344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.862344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.124654 (E_RNA) where: Base-Base interactions energy: -305.462 where: short stacking energy: -138.363 Base-Backbone interact. energy: -0.468 local terms energy: -140.194194 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -436.806070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.806070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.007310 (E_RNA) where: Base-Base interactions energy: -305.536 where: short stacking energy: -133.630 Base-Backbone interact. energy: -0.026 local terms energy: -131.445567 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -40.514 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -433.735275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.735275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.173952 (E_RNA) where: Base-Base interactions energy: -300.818 where: short stacking energy: -129.260 Base-Backbone interact. energy: -0.272 local terms energy: -133.084078 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -421.300840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.300840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.667013 (E_RNA) where: Base-Base interactions energy: -291.272 where: short stacking energy: -130.737 Base-Backbone interact. energy: -1.129 local terms energy: -129.265521 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -38.064 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -412.114150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.114150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.413302 (E_RNA) where: Base-Base interactions energy: -282.732 where: short stacking energy: -131.290 Base-Backbone interact. energy: -0.022 local terms energy: -129.659281 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -37.876 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: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -383.958095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.958095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.402431 (E_RNA) where: Base-Base interactions energy: -261.617 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.102 local terms energy: -122.684078 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -34.694 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -384.151669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.151669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.597827 (E_RNA) where: Base-Base interactions energy: -248.340 where: short stacking energy: -108.761 Base-Backbone interact. energy: -0.170 local terms energy: -138.087545 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -488.196843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.196843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.203644 (E_RNA) where: Base-Base interactions energy: -333.558 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.134 local terms energy: -154.512098 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -47.773 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: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -466.152214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.152214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.406895 (E_RNA) where: Base-Base interactions energy: -314.700 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.014 local terms energy: -151.692740 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -42.821 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: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -452.616580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.616580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.960521 (E_RNA) where: Base-Base interactions energy: -303.136 where: short stacking energy: -132.744 Base-Backbone interact. energy: -0.195 local terms energy: -149.629819 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -462.172978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.172978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.449479 (E_RNA) where: Base-Base interactions energy: -310.125 where: short stacking energy: -126.196 Base-Backbone interact. energy: -0.238 local terms energy: -152.086456 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -437.060729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.060729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.362857 (E_RNA) where: Base-Base interactions energy: -300.807 where: short stacking energy: -138.246 Base-Backbone interact. energy: -0.032 local terms energy: -136.523636 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -424.622450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.622450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.979099 (E_RNA) where: Base-Base interactions energy: -284.597 where: short stacking energy: -131.332 Base-Backbone interact. energy: -0.275 local terms energy: -140.106911 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -39.908 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: 268 Temperature: 1.200000 Total energy: -430.568982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.568982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.135373 (E_RNA) where: Base-Base interactions energy: -299.436 where: short stacking energy: -124.170 Base-Backbone interact. energy: 1.825 local terms energy: -133.525211 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -33.590 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -394.361923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.361923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.612128 (E_RNA) where: Base-Base interactions energy: -267.192 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.126 local terms energy: -127.293823 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -31.276 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -379.331145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.331145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.822990 (E_RNA) where: Base-Base interactions energy: -249.101 where: short stacking energy: -109.758 Base-Backbone interact. energy: -0.634 local terms energy: -130.087383 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -385.525637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.525637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.001210 (E_RNA) where: Base-Base interactions energy: -255.903 where: short stacking energy: -113.697 Base-Backbone interact. energy: -1.301 local terms energy: -128.797278 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -26.752 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: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -487.080638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.080638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.249288 (E_RNA) where: Base-Base interactions energy: -324.493 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.018 local terms energy: -162.737761 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -46.331 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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -481.915388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.915388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.263766 (E_RNA) where: Base-Base interactions energy: -330.207 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.024 local terms energy: -152.032510 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -457.006542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.006542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.128815 (E_RNA) where: Base-Base interactions energy: -302.361 where: short stacking energy: -144.261 Base-Backbone interact. energy: 0.240 local terms energy: -155.008162 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -457.525440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.525440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.081500 (E_RNA) where: Base-Base interactions energy: -315.731 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.370 local terms energy: -141.980035 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -40.316 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: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -432.533853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.533853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.630564 (E_RNA) where: Base-Base interactions energy: -295.465 where: short stacking energy: -133.724 Base-Backbone interact. energy: -0.093 local terms energy: -137.073127 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -33.782 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: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -435.614320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.614320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.778537 (E_RNA) where: Base-Base interactions energy: -303.667 where: short stacking energy: -136.967 Base-Backbone interact. energy: 1.671 local terms energy: -133.783296 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -41.391 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: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -408.635370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.635370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.763352 (E_RNA) where: Base-Base interactions energy: -269.792 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.065 local terms energy: -138.906055 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -409.082666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.082666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.239172 (E_RNA) where: Base-Base interactions energy: -274.039 where: short stacking energy: -124.565 Base-Backbone interact. energy: -1.929 local terms energy: -133.271430 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -40.980 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -366.488723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.488723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.884471 (E_RNA) where: Base-Base interactions energy: -251.772 where: short stacking energy: -108.625 Base-Backbone interact. energy: -0.449 local terms energy: -114.663165 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -384.518216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.518216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.625714 (E_RNA) where: Base-Base interactions energy: -265.703 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.198 local terms energy: -118.724828 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -33.159 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: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -481.316251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.316251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.711310 (E_RNA) where: Base-Base interactions energy: -326.410 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.597 local terms energy: -154.704319 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -468.074164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.074164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.340329 (E_RNA) where: Base-Base interactions energy: -314.172 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.082 local terms energy: -154.086517 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -455.802148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.802148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.235268 (E_RNA) where: Base-Base interactions energy: -309.485 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.026 local terms energy: -146.723867 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -39.527 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: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -461.481755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.481755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.742600 (E_RNA) where: Base-Base interactions energy: -320.441 where: short stacking energy: -134.343 Base-Backbone interact. energy: -0.101 local terms energy: -141.199874 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -432.644792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.644792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.751327 (E_RNA) where: Base-Base interactions energy: -298.514 where: short stacking energy: -131.093 Base-Backbone interact. energy: -0.251 local terms energy: -133.986114 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -39.684 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -426.914814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.914814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.092988 (E_RNA) where: Base-Base interactions energy: -294.570 where: short stacking energy: -134.514 Base-Backbone interact. energy: -0.312 local terms energy: -132.210020 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -37.635 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: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -416.409034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.409034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.876837 (E_RNA) where: Base-Base interactions energy: -279.312 where: short stacking energy: -116.472 Base-Backbone interact. energy: -1.126 local terms energy: -136.439395 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -410.136614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.136614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.495736 (E_RNA) where: Base-Base interactions energy: -282.610 where: short stacking energy: -127.623 Base-Backbone interact. energy: -0.020 local terms energy: -127.866604 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -35.203 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: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -361.258381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.258381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.426392 (E_RNA) where: Base-Base interactions energy: -247.586 where: short stacking energy: -103.755 Base-Backbone interact. energy: -0.280 local terms energy: -113.559982 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -27.227 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -345.217726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.217726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.890807 (E_RNA) where: Base-Base interactions energy: -242.740 where: short stacking energy: -105.354 Base-Backbone interact. energy: -0.136 local terms energy: -103.015187 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -18.350 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: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -490.604529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.604529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.849962 (E_RNA) where: Base-Base interactions energy: -331.683 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.291 local terms energy: -158.876050 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -465.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.211187 (E_RNA) where: Base-Base interactions energy: -310.493 where: short stacking energy: -149.297 Base-Backbone interact. energy: -0.033 local terms energy: -154.685916 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -461.225049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.225049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.513030 (E_RNA) where: Base-Base interactions energy: -309.695 where: short stacking energy: -133.880 Base-Backbone interact. energy: -0.025 local terms energy: -151.792337 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -42.491 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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -434.526310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.526310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.850316 (E_RNA) where: Base-Base interactions energy: -300.134 where: short stacking energy: -135.243 Base-Backbone interact. energy: -0.005 local terms energy: -134.710769 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -37.962 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: 271 Temperature: 1.100000 Total energy: -428.161449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.161449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.232227 (E_RNA) where: Base-Base interactions energy: -286.833 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.392 local terms energy: -141.007119 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -434.538331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.538331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.864387 (E_RNA) where: Base-Base interactions energy: -286.613 where: short stacking energy: -131.176 Base-Backbone interact. energy: -0.280 local terms energy: -147.971507 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -42.272 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: 271 Temperature: 1.200000 Total energy: -436.563418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.563418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.638868 (E_RNA) where: Base-Base interactions energy: -298.223 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.179 local terms energy: -138.237184 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -37.150 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -384.875664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.875664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.595105 (E_RNA) where: Base-Base interactions energy: -267.139 where: short stacking energy: -124.907 Base-Backbone interact. energy: -0.127 local terms energy: -118.329398 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -363.601851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.601851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.144371 (E_RNA) where: Base-Base interactions energy: -254.634 where: short stacking energy: -111.079 Base-Backbone interact. energy: -0.235 local terms energy: -109.275385 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -31.934 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: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -351.291227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.291227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.561729 (E_RNA) where: Base-Base interactions energy: -247.647 where: short stacking energy: -111.352 Base-Backbone interact. energy: -0.817 local terms energy: -103.097903 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -24.308 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: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -484.529445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.529445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.761064 (E_RNA) where: Base-Base interactions energy: -330.636 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.012 local terms energy: -154.112405 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -469.061120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.061120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.288180 (E_RNA) where: Base-Base interactions energy: -312.536 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.028 local terms energy: -156.724607 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -453.031957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.031957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.284588 (E_RNA) where: Base-Base interactions energy: -303.443 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.409 local terms energy: -149.432665 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -441.423113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.423113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.927728 (E_RNA) where: Base-Base interactions energy: -301.140 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.119 local terms energy: -140.668675 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -44.052 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: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -440.904905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.904905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.075309 (E_RNA) where: Base-Base interactions energy: -297.474 where: short stacking energy: -139.225 Base-Backbone interact. energy: -0.387 local terms energy: -143.214029 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -429.378877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.378877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.893856 (E_RNA) where: Base-Base interactions energy: -285.203 where: short stacking energy: -119.827 Base-Backbone interact. energy: -1.389 local terms energy: -143.302050 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -422.371176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.371176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.799459 (E_RNA) where: Base-Base interactions energy: -291.397 where: short stacking energy: -133.971 Base-Backbone interact. energy: 0.924 local terms energy: -132.326865 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -406.854596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.854596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.514678 (E_RNA) where: Base-Base interactions energy: -280.458 where: short stacking energy: -121.460 Base-Backbone interact. energy: -0.097 local terms energy: -126.959643 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -360.187843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.187843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.625347 (E_RNA) where: Base-Base interactions energy: -245.690 where: short stacking energy: -103.853 Base-Backbone interact. energy: -0.190 local terms energy: -114.745378 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -20.690 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -348.452889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.452889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.005258 (E_RNA) where: Base-Base interactions energy: -233.164 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.683 local terms energy: -115.158977 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -23.356 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -474.024543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.024543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.247987 (E_RNA) where: Base-Base interactions energy: -313.741 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.307 local terms energy: -160.199434 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -44.085 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -464.877404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.877404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.101270 (E_RNA) where: Base-Base interactions energy: -311.180 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.026 local terms energy: -153.895679 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -448.618137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.618137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.856765 (E_RNA) where: Base-Base interactions energy: -301.729 where: short stacking energy: -143.230 Base-Backbone interact. energy: -0.034 local terms energy: -147.092988 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -455.065707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.065707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.085211 (E_RNA) where: Base-Base interactions energy: -317.166 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.610 local terms energy: -137.309313 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -446.016009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.016009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.466357 (E_RNA) where: Base-Base interactions energy: -312.889 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.007 local terms energy: -133.570214 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -39.792 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: 273 Temperature: 1.150000 Total energy: -436.916544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.916544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.970475 (E_RNA) where: Base-Base interactions energy: -299.081 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.097 local terms energy: -137.792610 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -40.659 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: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -400.901819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.901819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.660936 (E_RNA) where: Base-Base interactions energy: -278.037 where: short stacking energy: -116.897 Base-Backbone interact. energy: -0.433 local terms energy: -123.191035 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -33.233 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: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -369.447311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.447311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.208892 (E_RNA) where: Base-Base interactions energy: -244.938 where: short stacking energy: -104.103 Base-Backbone interact. energy: 0.319 local terms energy: -125.590245 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -31.256 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: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -395.121675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.121675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.460535 (E_RNA) where: Base-Base interactions energy: -262.928 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.914 local terms energy: -131.619258 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -33.562 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -341.574333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.574333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.752217 (E_RNA) where: Base-Base interactions energy: -224.207 where: short stacking energy: -95.810 Base-Backbone interact. energy: -0.897 local terms energy: -116.648681 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -19.478 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -471.655853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.655853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.802655 (E_RNA) where: Base-Base interactions energy: -320.459 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.109 local terms energy: -151.235363 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -463.580974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.580974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.686323 (E_RNA) where: Base-Base interactions energy: -315.848 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.012 local terms energy: -147.825813 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -449.563945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.563945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.926128 (E_RNA) where: Base-Base interactions energy: -314.759 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.005 local terms energy: -135.161544 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -39.711 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -445.306266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.306266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.470876 (E_RNA) where: Base-Base interactions energy: -306.178 where: short stacking energy: -134.586 Base-Backbone interact. energy: -0.935 local terms energy: -138.357280 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -434.006742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.006742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.085590 (E_RNA) where: Base-Base interactions energy: -301.607 where: short stacking energy: -135.730 Base-Backbone interact. energy: 1.217 local terms energy: -133.695553 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -429.287625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.287625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.318031 (E_RNA) where: Base-Base interactions energy: -298.433 where: short stacking energy: -126.349 Base-Backbone interact. energy: -0.196 local terms energy: -130.689053 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -33.347 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -370.785727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.785727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.049265 (E_RNA) where: Base-Base interactions energy: -258.648 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.268 local terms energy: -112.132931 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -20.757 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -418.089966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.089966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.272260 (E_RNA) where: Base-Base interactions energy: -279.837 where: short stacking energy: -119.804 Base-Backbone interact. energy: -0.778 local terms energy: -137.657373 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -404.903251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.903251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.041997 (E_RNA) where: Base-Base interactions energy: -283.257 where: short stacking energy: -115.598 Base-Backbone interact. energy: -0.609 local terms energy: -121.175583 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -30.808 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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -361.784435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.784435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.099949 (E_RNA) where: Base-Base interactions energy: -249.802 where: short stacking energy: -100.370 Base-Backbone interact. energy: -0.169 local terms energy: -112.129606 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -27.388 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -477.089757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.089757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.170459 (E_RNA) where: Base-Base interactions energy: -322.677 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.001 local terms energy: -154.493074 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -476.177793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.177793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.177793 (E_RNA) where: Base-Base interactions energy: -315.067 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.038 local terms energy: -161.073728 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -44.417 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -454.083957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.083957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.282655 (E_RNA) where: Base-Base interactions energy: -304.078 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.072 local terms energy: -150.132690 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -454.473634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.715225 (E_RNA) where: Base-Base interactions energy: -309.141 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.188 local terms energy: -145.386109 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -45.052 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: 275 Temperature: 1.100000 Total energy: -439.655863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.655863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.071224 (E_RNA) where: Base-Base interactions energy: -301.760 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.107 local terms energy: -138.204754 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -432.913409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.913409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.046571 (E_RNA) where: Base-Base interactions energy: -289.678 where: short stacking energy: -124.362 Base-Backbone interact. energy: -0.398 local terms energy: -142.970411 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -39.338 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -373.600380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.600380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.944328 (E_RNA) where: Base-Base interactions energy: -253.932 where: short stacking energy: -109.221 Base-Backbone interact. energy: -0.314 local terms energy: -119.697681 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -400.607515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.607515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.785891 (E_RNA) where: Base-Base interactions energy: -271.368 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.434 local terms energy: -128.983615 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -37.254 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: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -408.515347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.515347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.653748 (E_RNA) where: Base-Base interactions energy: -275.400 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.130 local terms energy: -133.123658 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -352.810351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.810351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.232212 (E_RNA) where: Base-Base interactions energy: -237.408 where: short stacking energy: -103.912 Base-Backbone interact. energy: -0.523 local terms energy: -115.301459 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -24.949 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -471.426939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.426939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.554640 (E_RNA) where: Base-Base interactions energy: -314.682 where: short stacking energy: -149.807 Base-Backbone interact. energy: -1.296 local terms energy: -155.576108 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -42.755 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -474.262366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.262366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.300800 (E_RNA) where: Base-Base interactions energy: -317.362 where: short stacking energy: -140.915 Base-Backbone interact. energy: -1.334 local terms energy: -155.605537 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -42.823 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -444.380245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.380245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.453534 (E_RNA) where: Base-Base interactions energy: -290.465 where: short stacking energy: -132.810 Base-Backbone interact. energy: -0.213 local terms energy: -153.775556 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -450.824831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.824831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.086028 (E_RNA) where: Base-Base interactions energy: -320.615 where: short stacking energy: -144.919 Base-Backbone interact. energy: -0.001 local terms energy: -130.469914 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -441.627036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.627036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.841938 (E_RNA) where: Base-Base interactions energy: -296.813 where: short stacking energy: -130.928 Base-Backbone interact. energy: -0.696 local terms energy: -144.332518 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -41.235 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: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -417.952112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.952112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.275475 (E_RNA) where: Base-Base interactions energy: -291.053 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.019 local terms energy: -127.203651 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -405.860657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.860657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.964064 (E_RNA) where: Base-Base interactions energy: -291.810 where: short stacking energy: -130.153 Base-Backbone interact. energy: -0.585 local terms energy: -113.569249 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -32.453 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: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -371.090617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.090617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.454941 (E_RNA) where: Base-Base interactions energy: -253.637 where: short stacking energy: -111.071 Base-Backbone interact. energy: -0.002 local terms energy: -117.815357 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -371.155440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.155440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.261797 (E_RNA) where: Base-Base interactions energy: -252.228 where: short stacking energy: -105.370 Base-Backbone interact. energy: -1.903 local terms energy: -117.130124 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -24.375 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: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -381.642917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.642917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.914559 (E_RNA) where: Base-Base interactions energy: -255.372 where: short stacking energy: -111.113 Base-Backbone interact. energy: -1.190 local terms energy: -125.353197 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -484.127746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.127746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.334065 (E_RNA) where: Base-Base interactions energy: -321.245 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.011 local terms energy: -163.078095 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -469.309181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.309181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.648410 (E_RNA) where: Base-Base interactions energy: -312.427 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.561 local terms energy: -156.660072 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -463.078477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.078477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.513314 (E_RNA) where: Base-Base interactions energy: -313.902 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.395 local terms energy: -149.215955 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -435.059766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.059766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.205464 (E_RNA) where: Base-Base interactions energy: -291.382 where: short stacking energy: -125.956 Base-Backbone interact. energy: 1.893 local terms energy: -145.717250 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -33.738 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: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -447.913283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.913283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.027209 (E_RNA) where: Base-Base interactions energy: -299.878 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.032 local terms energy: -148.117144 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -36.774 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: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -421.561449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.561449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.082442 (E_RNA) where: Base-Base interactions energy: -281.869 where: short stacking energy: -120.081 Base-Backbone interact. energy: -0.120 local terms energy: -140.094131 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -39.536 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: 277 Temperature: 1.200000 Total energy: -416.344305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.344305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.527320 (E_RNA) where: Base-Base interactions energy: -286.569 where: short stacking energy: -126.937 Base-Backbone interact. energy: -0.819 local terms energy: -129.139635 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -39.524 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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -408.449379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.449379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.657843 (E_RNA) where: Base-Base interactions energy: -287.499 where: short stacking energy: -120.949 Base-Backbone interact. energy: -0.036 local terms energy: -121.123583 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -31.186 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: 277 Temperature: 1.300000 Total energy: -362.924721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.924721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.326309 (E_RNA) where: Base-Base interactions energy: -245.910 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.244 local terms energy: -117.171633 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -27.762 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: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -389.216453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.216453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.731202 (E_RNA) where: Base-Base interactions energy: -271.742 where: short stacking energy: -117.832 Base-Backbone interact. energy: -0.367 local terms energy: -117.621706 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -32.837 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -482.584371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.584371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.806446 (E_RNA) where: Base-Base interactions energy: -336.176 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.247 local terms energy: -146.383027 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -478.028535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.028535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.218942 (E_RNA) where: Base-Base interactions energy: -316.423 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.011 local terms energy: -161.784712 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -460.152242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.152242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.549355 (E_RNA) where: Base-Base interactions energy: -306.718 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.935 local terms energy: -152.896260 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -451.162837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.162837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.286765 (E_RNA) where: Base-Base interactions energy: -305.929 where: short stacking energy: -139.511 Base-Backbone interact. energy: -0.068 local terms energy: -145.289687 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -425.394426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.394426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.817028 (E_RNA) where: Base-Base interactions energy: -287.879 where: short stacking energy: -131.518 Base-Backbone interact. energy: -0.009 local terms energy: -137.928763 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -36.456 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -428.081929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.081929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.203917 (E_RNA) where: Base-Base interactions energy: -298.874 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.053 local terms energy: -129.276853 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -35.158 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -405.710143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.710143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.757447 (E_RNA) where: Base-Base interactions energy: -274.027 where: short stacking energy: -112.895 Base-Backbone interact. energy: -0.433 local terms energy: -131.297514 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -31.914 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -418.236957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.236957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.733141 (E_RNA) where: Base-Base interactions energy: -283.220 where: short stacking energy: -123.173 Base-Backbone interact. energy: -0.790 local terms energy: -134.723527 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -388.113790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.113790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.180597 (E_RNA) where: Base-Base interactions energy: -253.939 where: short stacking energy: -110.334 Base-Backbone interact. energy: 0.037 local terms energy: -134.278799 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -31.726 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: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -386.746147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.746147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.785207 (E_RNA) where: Base-Base interactions energy: -265.011 where: short stacking energy: -115.326 Base-Backbone interact. energy: -0.223 local terms energy: -121.551325 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -33.590 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: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -487.542337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.542337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.893290 (E_RNA) where: Base-Base interactions energy: -333.520 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.199 local terms energy: -154.173938 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -480.403085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.403085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.696941 (E_RNA) where: Base-Base interactions energy: -327.631 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.280 local terms energy: -152.785925 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -449.061085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.061085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.314791 (E_RNA) where: Base-Base interactions energy: -302.718 where: short stacking energy: -131.138 Base-Backbone interact. energy: -0.117 local terms energy: -146.479517 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -442.122133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.122133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.346639 (E_RNA) where: Base-Base interactions energy: -306.799 where: short stacking energy: -145.684 Base-Backbone interact. energy: -0.235 local terms energy: -135.313421 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -40.328 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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -404.634121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.634121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.854197 (E_RNA) where: Base-Base interactions energy: -260.136 where: short stacking energy: -118.683 Base-Backbone interact. energy: -0.656 local terms energy: -144.062057 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -36.331 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: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -413.724075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.724075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.843459 (E_RNA) where: Base-Base interactions energy: -278.117 where: short stacking energy: -121.888 Base-Backbone interact. energy: -0.908 local terms energy: -134.818431 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -33.231 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: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -432.520695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.520695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.841157 (E_RNA) where: Base-Base interactions energy: -299.495 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.774 local terms energy: -132.571922 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -41.060 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: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -415.577512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.577512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.969776 (E_RNA) where: Base-Base interactions energy: -283.389 where: short stacking energy: -123.352 Base-Backbone interact. energy: 0.939 local terms energy: -133.520371 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -375.932758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.932758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.220010 (E_RNA) where: Base-Base interactions energy: -258.473 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.424 local terms energy: -118.323105 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -33.555 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: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -396.018562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.018562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.367147 (E_RNA) where: Base-Base interactions energy: -267.087 where: short stacking energy: -116.442 Base-Backbone interact. energy: -0.115 local terms energy: -129.165392 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -33.720 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: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -480.070429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.070429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.070429 (E_RNA) where: Base-Base interactions energy: -324.406 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.694 local terms energy: -154.970090 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -46.389 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -476.046259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.046259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.765410 (E_RNA) where: Base-Base interactions energy: -319.354 where: short stacking energy: -128.986 Base-Backbone interact. energy: -1.000 local terms energy: -156.412262 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -35.655 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -465.148245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.148245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.202032 (E_RNA) where: Base-Base interactions energy: -314.759 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.621 local terms energy: -149.821827 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -46.202 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -447.997864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.997864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.028713 (E_RNA) where: Base-Base interactions energy: -305.048 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.107 local terms energy: -142.873598 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -37.942 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: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -431.007053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.007053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.719136 (E_RNA) where: Base-Base interactions energy: -282.153 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.190 local terms energy: -149.376015 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -418.083174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.083174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.193976 (E_RNA) where: Base-Base interactions energy: -289.309 where: short stacking energy: -126.780 Base-Backbone interact. energy: -1.103 local terms energy: -127.781100 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -414.216089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.216089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.445585 (E_RNA) where: Base-Base interactions energy: -276.117 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.298 local terms energy: -138.029831 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -411.703598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.703598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.017230 (E_RNA) where: Base-Base interactions energy: -270.736 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.007 local terms energy: -141.274111 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -397.180676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.180676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.482283 (E_RNA) where: Base-Base interactions energy: -278.426 where: short stacking energy: -119.539 Base-Backbone interact. energy: -0.301 local terms energy: -118.756048 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -33.570 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -359.149392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.149392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.685003 (E_RNA) where: Base-Base interactions energy: -265.904 where: short stacking energy: -105.776 Base-Backbone interact. energy: -0.823 local terms energy: -92.957999 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -21.369 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: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -475.973790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.973790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.077408 (E_RNA) where: Base-Base interactions energy: -318.567 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.216 local terms energy: -157.294995 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -489.607319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.607319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.324274 (E_RNA) where: Base-Base interactions energy: -331.252 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.156 local terms energy: -158.915717 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -475.441791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.441791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475465 (E_RNA) where: Base-Base interactions energy: -319.829 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.019 local terms energy: -155.627309 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -46.318 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: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -436.790543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.790543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.032522 (E_RNA) where: Base-Base interactions energy: -292.729 where: short stacking energy: -133.051 Base-Backbone interact. energy: 0.317 local terms energy: -144.619943 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -42.868 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -433.209109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.209109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.462698 (E_RNA) where: Base-Base interactions energy: -292.898 where: short stacking energy: -133.899 Base-Backbone interact. energy: -0.082 local terms energy: -140.482390 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -39.849 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -425.358727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.358727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.715136 (E_RNA) where: Base-Base interactions energy: -284.441 where: short stacking energy: -128.547 Base-Backbone interact. energy: -0.369 local terms energy: -140.905134 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -416.935512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.935512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.616003 (E_RNA) where: Base-Base interactions energy: -285.450 where: short stacking energy: -130.196 Base-Backbone interact. energy: 0.208 local terms energy: -132.373910 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -43.144 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: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -422.174318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.174318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.539586 (E_RNA) where: Base-Base interactions energy: -290.194 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.622 local terms energy: -131.723130 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -352.940024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.940024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.104063 (E_RNA) where: Base-Base interactions energy: -228.262 where: short stacking energy: -87.859 Base-Backbone interact. energy: -0.117 local terms energy: -124.725332 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -23.879 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -367.826431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.826431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.217630 (E_RNA) where: Base-Base interactions energy: -251.162 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.006 local terms energy: -117.049838 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -28.530 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: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -482.500452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.500452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855897 (E_RNA) where: Base-Base interactions energy: -325.966 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.125 local terms energy: -156.765454 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -474.192395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.192395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.503889 (E_RNA) where: Base-Base interactions energy: -322.107 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.650 local terms energy: -151.746874 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -451.847653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.847653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.949884 (E_RNA) where: Base-Base interactions energy: -298.555 where: short stacking energy: -133.938 Base-Backbone interact. energy: -1.030 local terms energy: -152.364136 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -448.178069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.178069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.234271 (E_RNA) where: Base-Base interactions energy: -301.700 where: short stacking energy: -137.545 Base-Backbone interact. energy: -0.059 local terms energy: -146.476193 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.984 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: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -430.315083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.315083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.551497 (E_RNA) where: Base-Base interactions energy: -292.371 where: short stacking energy: -129.188 Base-Backbone interact. energy: -0.177 local terms energy: -138.002953 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -35.620 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: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -441.544846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.544846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.640278 (E_RNA) where: Base-Base interactions energy: -306.302 where: short stacking energy: -132.525 Base-Backbone interact. energy: -0.210 local terms energy: -135.127752 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -438.138756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.138756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.414305 (E_RNA) where: Base-Base interactions energy: -309.685 where: short stacking energy: -142.623 Base-Backbone interact. energy: -0.960 local terms energy: -127.769080 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -35.855 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: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -410.069601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.069601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.286170 (E_RNA) where: Base-Base interactions energy: -287.507 where: short stacking energy: -124.408 Base-Backbone interact. energy: -0.916 local terms energy: -121.863424 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -32.689 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -379.024763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.024763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.425805 (E_RNA) where: Base-Base interactions energy: -260.010 where: short stacking energy: -108.351 Base-Backbone interact. energy: -1.225 local terms energy: -118.191214 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -31.471 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -363.398043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.398043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.084328 (E_RNA) where: Base-Base interactions energy: -245.088 where: short stacking energy: -106.852 Base-Backbone interact. energy: -0.082 local terms energy: -118.914999 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -27.958 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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -491.669051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.669051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.721401 (E_RNA) where: Base-Base interactions energy: -331.745 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.569 local terms energy: -159.407982 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -468.774744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.774744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.909984 (E_RNA) where: Base-Base interactions energy: -313.829 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.108 local terms energy: -154.973078 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -43.995 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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -469.966659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.966659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.176399 (E_RNA) where: Base-Base interactions energy: -315.451 where: short stacking energy: -137.277 Base-Backbone interact. energy: 0.296 local terms energy: -155.021308 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -449.755640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.755640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.947185 (E_RNA) where: Base-Base interactions energy: -307.884 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.303 local terms energy: -141.760901 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -42.968 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: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -441.803751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.803751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.947771 (E_RNA) where: Base-Base interactions energy: -307.664 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.407 local terms energy: -133.876200 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -41.353 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: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -434.762880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.762880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.773595 (E_RNA) where: Base-Base interactions energy: -300.790 where: short stacking energy: -131.070 Base-Backbone interact. energy: -0.845 local terms energy: -133.139423 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -41.739 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: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -431.078976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.078976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.244501 (E_RNA) where: Base-Base interactions energy: -290.306 where: short stacking energy: -130.374 Base-Backbone interact. energy: -0.816 local terms energy: -140.122716 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -40.086 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -419.202774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.202774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.312717 (E_RNA) where: Base-Base interactions energy: -284.874 where: short stacking energy: -125.295 Base-Backbone interact. energy: -0.254 local terms energy: -134.184846 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -36.982 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: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -390.094195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.094195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.477464 (E_RNA) where: Base-Base interactions energy: -262.879 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.286 local terms energy: -127.312000 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -32.349 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -394.629331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.629331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.680770 (E_RNA) where: Base-Base interactions energy: -271.317 where: short stacking energy: -118.686 Base-Backbone interact. energy: -0.639 local terms energy: -122.725213 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -34.248 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: 284 Temperature: 0.900000 Total energy: -488.552110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.552110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.832221 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.194 local terms energy: -156.464021 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -41.884 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: 284 Temperature: 0.950000 Total energy: -463.274609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.274609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.377089 (E_RNA) where: Base-Base interactions energy: -308.383 where: short stacking energy: -137.724 Base-Backbone interact. energy: -0.727 local terms energy: -154.266938 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -40.678 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -463.637519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.637519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.816220 (E_RNA) where: Base-Base interactions energy: -318.057 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.023 local terms energy: -145.735864 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -45.461 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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -443.922209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.922209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.124215 (E_RNA) where: Base-Base interactions energy: -301.287 where: short stacking energy: -137.728 Base-Backbone interact. energy: 0.001 local terms energy: -142.838348 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -431.214946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.214946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.483831 (E_RNA) where: Base-Base interactions energy: -294.224 where: short stacking energy: -131.657 Base-Backbone interact. energy: -0.146 local terms energy: -137.113238 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -430.680355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.680355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.501033 (E_RNA) where: Base-Base interactions energy: -289.979 where: short stacking energy: -122.098 Base-Backbone interact. energy: -0.065 local terms energy: -141.457527 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -420.436117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.436117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.729948 (E_RNA) where: Base-Base interactions energy: -285.389 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.973 local terms energy: -134.367409 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -37.720 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: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -364.498626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.498626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.727018 (E_RNA) where: Base-Base interactions energy: -264.823 where: short stacking energy: -109.954 Base-Backbone interact. energy: -0.202 local terms energy: -99.702571 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -396.726310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.726310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.044196 (E_RNA) where: Base-Base interactions energy: -267.574 where: short stacking energy: -109.769 Base-Backbone interact. energy: -0.502 local terms energy: -128.968577 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -31.941 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -386.295292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.295292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.475133 (E_RNA) where: Base-Base interactions energy: -263.720 where: short stacking energy: -115.767 Base-Backbone interact. energy: -0.295 local terms energy: -122.459765 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -29.432 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -485.219502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.219502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.275953 (E_RNA) where: Base-Base interactions energy: -337.326 where: short stacking energy: -143.435 Base-Backbone interact. energy: 0.297 local terms energy: -148.246776 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -41.467 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -468.886679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.886679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.186176 (E_RNA) where: Base-Base interactions energy: -312.968 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.153 local terms energy: -156.065140 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -43.474 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: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -449.779493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.779493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.926683 (E_RNA) where: Base-Base interactions energy: -306.067 where: short stacking energy: -142.882 Base-Backbone interact. energy: -0.328 local terms energy: -143.531063 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -42.341 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -451.940204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.940204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.146646 (E_RNA) where: Base-Base interactions energy: -306.992 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.015 local terms energy: -145.139988 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -39.725 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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -433.960316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.960316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.341893 (E_RNA) where: Base-Base interactions energy: -296.742 where: short stacking energy: -139.412 Base-Backbone interact. energy: -0.264 local terms energy: -137.336283 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -42.943 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: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -433.691321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.691321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.809411 (E_RNA) where: Base-Base interactions energy: -285.451 where: short stacking energy: -127.552 Base-Backbone interact. energy: -0.668 local terms energy: -147.690707 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -39.237 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: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -419.151787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.151787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.408941 (E_RNA) where: Base-Base interactions energy: -280.698 where: short stacking energy: -122.908 Base-Backbone interact. energy: -0.303 local terms energy: -138.408273 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -398.705630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.705630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.051306 (E_RNA) where: Base-Base interactions energy: -278.025 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.110 local terms energy: -120.916699 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -26.179 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: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -386.883927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.883927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.349567 (E_RNA) where: Base-Base interactions energy: -262.991 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.124 local terms energy: -124.234808 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -29.053 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: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -354.148107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.148107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.621029 (E_RNA) where: Base-Base interactions energy: -246.216 where: short stacking energy: -109.915 Base-Backbone interact. energy: -0.566 local terms energy: -107.839650 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -24.434 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: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -479.281227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.281227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.526614 (E_RNA) where: Base-Base interactions energy: -319.447 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.165 local terms energy: -159.914280 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -479.759891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.759891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.928453 (E_RNA) where: Base-Base interactions energy: -321.819 where: short stacking energy: -131.997 Base-Backbone interact. energy: -0.108 local terms energy: -158.001097 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -457.376857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.376857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.492314 (E_RNA) where: Base-Base interactions energy: -307.144 where: short stacking energy: -140.633 Base-Backbone interact. energy: -0.101 local terms energy: -150.247542 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -43.382 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: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -441.563190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.563190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.691190 (E_RNA) where: Base-Base interactions energy: -303.347 where: short stacking energy: -142.117 Base-Backbone interact. energy: -0.495 local terms energy: -137.848844 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -42.502 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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -430.085425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.085425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.194779 (E_RNA) where: Base-Base interactions energy: -286.563 where: short stacking energy: -127.723 Base-Backbone interact. energy: -0.061 local terms energy: -143.571192 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -422.112285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.112285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.497446 (E_RNA) where: Base-Base interactions energy: -287.752 where: short stacking energy: -126.755 Base-Backbone interact. energy: -1.357 local terms energy: -133.388247 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -417.188107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.188107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.201769 (E_RNA) where: Base-Base interactions energy: -291.282 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.158 local terms energy: -125.761875 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -36.029 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -416.995028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.995028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.395422 (E_RNA) where: Base-Base interactions energy: -283.022 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.282 local terms energy: -134.091857 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -35.045 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: 286 Temperature: 1.300000 Total energy: -370.424609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.424609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.648132 (E_RNA) where: Base-Base interactions energy: -252.477 where: short stacking energy: -116.198 Base-Backbone interact. energy: -0.020 local terms energy: -118.150690 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -29.767 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -381.107558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.107558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.407128 (E_RNA) where: Base-Base interactions energy: -256.039 where: short stacking energy: -114.838 Base-Backbone interact. energy: -0.432 local terms energy: -126.936707 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -475.347554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.347554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.444145 (E_RNA) where: Base-Base interactions energy: -321.997 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.001 local terms energy: -153.445429 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -482.740719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.740719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.798737 (E_RNA) where: Base-Base interactions energy: -329.076 where: short stacking energy: -137.577 Base-Backbone interact. energy: 0.321 local terms energy: -154.044046 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -460.862803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.862803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.097208 (E_RNA) where: Base-Base interactions energy: -311.866 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.249 local terms energy: -148.982163 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -439.041959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.041959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.203583 (E_RNA) where: Base-Base interactions energy: -298.976 where: short stacking energy: -135.445 Base-Backbone interact. energy: -0.365 local terms energy: -139.862749 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -433.078496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.078496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.315491 (E_RNA) where: Base-Base interactions energy: -290.351 where: short stacking energy: -125.348 Base-Backbone interact. energy: -0.879 local terms energy: -142.085521 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -424.167969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.167969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.568245 (E_RNA) where: Base-Base interactions energy: -281.955 where: short stacking energy: -119.868 Base-Backbone interact. energy: 0.197 local terms energy: -142.810563 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -41.019 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -432.291388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.291388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.583840 (E_RNA) where: Base-Base interactions energy: -299.154 where: short stacking energy: -137.265 Base-Backbone interact. energy: -0.006 local terms energy: -133.424282 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -39.515 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -391.355212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.355212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.908520 (E_RNA) where: Base-Base interactions energy: -276.556 where: short stacking energy: -120.269 Base-Backbone interact. energy: -0.424 local terms energy: -114.927817 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -33.794 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -356.193811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.193811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.485550 (E_RNA) where: Base-Base interactions energy: -241.203 where: short stacking energy: -99.720 Base-Backbone interact. energy: -0.149 local terms energy: -115.133818 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -23.877 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: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -380.681189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.681189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.131329 (E_RNA) where: Base-Base interactions energy: -266.082 where: short stacking energy: -105.930 Base-Backbone interact. energy: -0.627 local terms energy: -114.422619 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -24.226 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -488.299327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.299327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.555756 (E_RNA) where: Base-Base interactions energy: -344.748 where: short stacking energy: -144.505 Base-Backbone interact. energy: -0.285 local terms energy: -143.522227 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -465.778886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.778886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.811381 (E_RNA) where: Base-Base interactions energy: -307.118 where: short stacking energy: -134.956 Base-Backbone interact. energy: -0.142 local terms energy: -158.551725 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -455.354404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.354404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.601959 (E_RNA) where: Base-Base interactions energy: -309.833 where: short stacking energy: -144.882 Base-Backbone interact. energy: 0.003 local terms energy: -145.771672 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -41.700 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -438.302167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.302167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.444800 (E_RNA) where: Base-Base interactions energy: -290.680 where: short stacking energy: -129.870 Base-Backbone interact. energy: -0.293 local terms energy: -147.471807 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -446.318632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.318632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.831537 (E_RNA) where: Base-Base interactions energy: -298.227 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.296 local terms energy: -148.309074 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -42.571 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: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -463.198449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.198449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.410099 (E_RNA) where: Base-Base interactions energy: -314.652 where: short stacking energy: -149.107 Base-Backbone interact. energy: -0.053 local terms energy: -148.705139 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -424.759512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.759512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.099154 (E_RNA) where: Base-Base interactions energy: -289.524 where: short stacking energy: -130.711 Base-Backbone interact. energy: -0.061 local terms energy: -135.514782 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -37.944 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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -385.236996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.236996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.482900 (E_RNA) where: Base-Base interactions energy: -272.927 where: short stacking energy: -111.693 Base-Backbone interact. energy: 1.136 local terms energy: -113.692522 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -33.560 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -366.272364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.272364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.954691 (E_RNA) where: Base-Base interactions energy: -249.854 where: short stacking energy: -106.908 Base-Backbone interact. energy: -0.168 local terms energy: -116.932457 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -29.277 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: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -370.869318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.869318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.137121 (E_RNA) where: Base-Base interactions energy: -267.500 where: short stacking energy: -109.406 Base-Backbone interact. energy: -0.492 local terms energy: -103.145094 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -25.170 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -499.829965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.829965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.879328 (E_RNA) where: Base-Base interactions energy: -344.290 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.379 local terms energy: -155.210268 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -455.691628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.691628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.881531 (E_RNA) where: Base-Base interactions energy: -301.078 where: short stacking energy: -128.797 Base-Backbone interact. energy: -0.263 local terms energy: -154.540417 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -452.253629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.253629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.449789 (E_RNA) where: Base-Base interactions energy: -304.526 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.266 local terms energy: -147.658439 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -443.498751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.498751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.942289 (E_RNA) where: Base-Base interactions energy: -309.192 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.062 local terms energy: -134.688519 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -37.813 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: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -428.161250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.161250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.220268 (E_RNA) where: Base-Base interactions energy: -292.010 where: short stacking energy: -125.967 Base-Backbone interact. energy: -0.527 local terms energy: -135.683018 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -32.332 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: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -433.391872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.391872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.759864 (E_RNA) where: Base-Base interactions energy: -296.930 where: short stacking energy: -136.418 Base-Backbone interact. energy: 0.549 local terms energy: -137.379131 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -40.014 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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -441.444621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.444621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.726258 (E_RNA) where: Base-Base interactions energy: -302.630 where: short stacking energy: -140.042 Base-Backbone interact. energy: -0.102 local terms energy: -138.994500 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -41.559 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: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -382.126990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.126990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.233815 (E_RNA) where: Base-Base interactions energy: -255.065 where: short stacking energy: -113.648 Base-Backbone interact. energy: -0.191 local terms energy: -126.977626 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -29.751 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: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -385.726991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.726991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.823354 (E_RNA) where: Base-Base interactions energy: -271.223 where: short stacking energy: -109.686 Base-Backbone interact. energy: -0.171 local terms energy: -114.428472 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -29.989 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: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -367.203857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.203857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.691525 (E_RNA) where: Base-Base interactions energy: -242.873 where: short stacking energy: -101.277 Base-Backbone interact. energy: -0.218 local terms energy: -124.600912 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -27.946 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: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -488.603833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.603833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.883229 (E_RNA) where: Base-Base interactions energy: -335.566 where: short stacking energy: -143.523 Base-Backbone interact. energy: -0.443 local terms energy: -152.873859 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -462.075723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.075723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.299382 (E_RNA) where: Base-Base interactions energy: -318.315 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.022 local terms energy: -143.963094 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -448.462869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.462869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.735722 (E_RNA) where: Base-Base interactions energy: -296.139 where: short stacking energy: -133.787 Base-Backbone interact. energy: -0.366 local terms energy: -152.231361 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -40.273 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -444.201105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.201105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.644697 (E_RNA) where: Base-Base interactions energy: -314.761 where: short stacking energy: -136.675 Base-Backbone interact. energy: -0.466 local terms energy: -129.417827 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -39.010 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -438.785481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.785481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.049927 (E_RNA) where: Base-Base interactions energy: -300.662 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.402 local terms energy: -137.985590 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -40.837 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -420.675048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.675048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.825913 (E_RNA) where: Base-Base interactions energy: -277.488 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.503 local terms energy: -142.834622 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -424.228445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.228445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.480154 (E_RNA) where: Base-Base interactions energy: -278.251 where: short stacking energy: -130.857 Base-Backbone interact. energy: -0.125 local terms energy: -146.103981 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -375.725404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.725404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.214750 (E_RNA) where: Base-Base interactions energy: -252.651 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.053 local terms energy: -123.511147 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -23.278 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: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -355.871274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.871274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.067951 (E_RNA) where: Base-Base interactions energy: -221.790 where: short stacking energy: -91.979 Base-Backbone interact. energy: -0.395 local terms energy: -133.883180 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -24.148 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -403.860204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.860204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.092035 (E_RNA) where: Base-Base interactions energy: -268.359 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.681 local terms energy: -135.052045 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -41.730 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -473.911780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.911780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.271514 (E_RNA) where: Base-Base interactions energy: -326.688 where: short stacking energy: -136.217 Base-Backbone interact. energy: -1.171 local terms energy: -146.412964 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -40.675 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: 291 Temperature: 0.950000 Total energy: -465.228697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.228697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.335080 (E_RNA) where: Base-Base interactions energy: -319.582 where: short stacking energy: -152.226 Base-Backbone interact. energy: 1.693 local terms energy: -147.445986 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -461.108742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.108742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.342342 (E_RNA) where: Base-Base interactions energy: -307.636 where: short stacking energy: -145.297 Base-Backbone interact. energy: 0.242 local terms energy: -153.948310 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -428.171630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.171630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.273605 (E_RNA) where: Base-Base interactions energy: -293.187 where: short stacking energy: -125.769 Base-Backbone interact. energy: -0.311 local terms energy: -134.775601 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -34.404 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: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -441.213230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.213230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.393200 (E_RNA) where: Base-Base interactions energy: -305.858 where: short stacking energy: -131.926 Base-Backbone interact. energy: 1.905 local terms energy: -137.440425 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -416.569320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.569320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.757488 (E_RNA) where: Base-Base interactions energy: -289.194 where: short stacking energy: -131.538 Base-Backbone interact. energy: 0.378 local terms energy: -127.942098 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -34.766 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: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -425.508587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.508587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.668780 (E_RNA) where: Base-Base interactions energy: -293.983 where: short stacking energy: -119.152 Base-Backbone interact. energy: -2.260 local terms energy: -129.425932 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -30.337 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: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -402.021539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.021539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.733980 (E_RNA) where: Base-Base interactions energy: -277.242 where: short stacking energy: -124.007 Base-Backbone interact. energy: -0.083 local terms energy: -125.408692 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -30.891 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -376.529327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.529327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.672094 (E_RNA) where: Base-Base interactions energy: -261.284 where: short stacking energy: -110.452 Base-Backbone interact. energy: -1.596 local terms energy: -113.792131 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -23.099 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: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -407.447520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.447520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.625048 (E_RNA) where: Base-Base interactions energy: -277.848 where: short stacking energy: -119.023 Base-Backbone interact. energy: -1.116 local terms energy: -128.660242 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -36.896 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: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -483.762583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.762583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.904265 (E_RNA) where: Base-Base interactions energy: -329.838 where: short stacking energy: -157.813 Base-Backbone interact. energy: -1.008 local terms energy: -153.058946 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -476.158165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.158165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.558069 (E_RNA) where: Base-Base interactions energy: -319.018 where: short stacking energy: -136.333 Base-Backbone interact. energy: -1.363 local terms energy: -156.177081 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -39.056 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: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -455.414722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.414722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.595068 (E_RNA) where: Base-Base interactions energy: -303.830 where: short stacking energy: -140.471 Base-Backbone interact. energy: -1.304 local terms energy: -150.460965 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -433.883340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.883340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.057538 (E_RNA) where: Base-Base interactions energy: -294.043 where: short stacking energy: -135.683 Base-Backbone interact. energy: -0.240 local terms energy: -139.774117 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -35.734 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: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -450.585033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.585033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.800808 (E_RNA) where: Base-Base interactions energy: -309.465 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.004 local terms energy: -141.332655 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -424.117172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.117172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.529866 (E_RNA) where: Base-Base interactions energy: -285.374 where: short stacking energy: -127.627 Base-Backbone interact. energy: -0.618 local terms energy: -138.537382 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -429.086397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.086397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.511353 (E_RNA) where: Base-Base interactions energy: -288.753 where: short stacking energy: -130.052 Base-Backbone interact. energy: -0.156 local terms energy: -140.602536 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -39.032 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: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -400.938066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.938066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.601054 (E_RNA) where: Base-Base interactions energy: -278.118 where: short stacking energy: -113.139 Base-Backbone interact. energy: -0.342 local terms energy: -123.141094 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -407.863777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.863777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.309120 (E_RNA) where: Base-Base interactions energy: -288.043 where: short stacking energy: -129.704 Base-Backbone interact. energy: -0.447 local terms energy: -119.818841 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -356.959318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.959318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.185449 (E_RNA) where: Base-Base interactions energy: -244.473 where: short stacking energy: -103.689 Base-Backbone interact. energy: -0.318 local terms energy: -112.394421 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -23.334 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: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -487.417150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.417150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.652920 (E_RNA) where: Base-Base interactions energy: -337.535 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.293 local terms energy: -149.824618 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -45.049 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -467.755560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.755560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.069755 (E_RNA) where: Base-Base interactions energy: -303.177 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.056 local terms energy: -164.836375 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -474.176215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.176215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.544100 (E_RNA) where: Base-Base interactions energy: -327.276 where: short stacking energy: -144.036 Base-Backbone interact. energy: -0.410 local terms energy: -146.858224 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -445.959661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.959661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.025354 (E_RNA) where: Base-Base interactions energy: -306.937 where: short stacking energy: -141.396 Base-Backbone interact. energy: -0.013 local terms energy: -139.075383 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -420.643782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.643782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.763468 (E_RNA) where: Base-Base interactions energy: -290.414 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.159 local terms energy: -130.190194 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -423.870191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.870191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.202098 (E_RNA) where: Base-Base interactions energy: -288.614 where: short stacking energy: -128.454 Base-Backbone interact. energy: -0.155 local terms energy: -135.432956 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -32.656 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -431.288094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.288094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.346070 (E_RNA) where: Base-Base interactions energy: -302.471 where: short stacking energy: -139.415 Base-Backbone interact. energy: -0.177 local terms energy: -128.697741 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -40.376 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -397.118251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.118251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.538180 (E_RNA) where: Base-Base interactions energy: -279.527 where: short stacking energy: -127.896 Base-Backbone interact. energy: -0.211 local terms energy: -117.800306 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -33.340 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: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -396.818718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.818718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.213107 (E_RNA) where: Base-Base interactions energy: -262.869 where: short stacking energy: -116.494 Base-Backbone interact. energy: -0.203 local terms energy: -134.140288 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -370.796112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.796112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.959535 (E_RNA) where: Base-Base interactions energy: -247.181 where: short stacking energy: -101.289 Base-Backbone interact. energy: -0.290 local terms energy: -123.488081 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -25.676 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -481.921187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.921187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.992849 (E_RNA) where: Base-Base interactions energy: -324.929 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.694 local terms energy: -156.369721 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -44.573 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: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -463.938797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.938797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.325856 (E_RNA) where: Base-Base interactions energy: -317.666 where: short stacking energy: -144.669 Base-Backbone interact. energy: -0.003 local terms energy: -146.657768 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -466.683183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.683183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.997890 (E_RNA) where: Base-Base interactions energy: -322.773 where: short stacking energy: -140.024 Base-Backbone interact. energy: 0.086 local terms energy: -144.310839 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -36.670 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: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -449.055032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.055032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.325838 (E_RNA) where: Base-Base interactions energy: -303.143 where: short stacking energy: -138.932 Base-Backbone interact. energy: -0.003 local terms energy: -146.180290 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -46.004 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: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -424.412098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.412098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.899699 (E_RNA) where: Base-Base interactions energy: -284.861 where: short stacking energy: -130.772 Base-Backbone interact. energy: -0.084 local terms energy: -139.953886 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -36.929 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: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -413.061826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.061826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.560939 (E_RNA) where: Base-Base interactions energy: -280.003 where: short stacking energy: -123.115 Base-Backbone interact. energy: -0.067 local terms energy: -133.491291 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -407.659760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.659760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.842644 (E_RNA) where: Base-Base interactions energy: -273.488 where: short stacking energy: -121.172 Base-Backbone interact. energy: -0.285 local terms energy: -134.069881 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -41.255 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: 294 Temperature: 1.250000 Total energy: -405.860603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.860603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.209875 (E_RNA) where: Base-Base interactions energy: -272.588 where: short stacking energy: -121.456 Base-Backbone interact. energy: -0.357 local terms energy: -133.264238 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -392.823674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.823674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.001296 (E_RNA) where: Base-Base interactions energy: -264.226 where: short stacking energy: -117.693 Base-Backbone interact. energy: -0.252 local terms energy: -128.523054 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -33.617 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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -374.951438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.951438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.092697 (E_RNA) where: Base-Base interactions energy: -250.241 where: short stacking energy: -107.801 Base-Backbone interact. energy: -0.014 local terms energy: -124.837648 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -34.020 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -467.539897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.539897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.548669 (E_RNA) where: Base-Base interactions energy: -312.105 where: short stacking energy: -140.643 Base-Backbone interact. energy: 0.364 local terms energy: -155.807383 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -481.893513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.893513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.067727 (E_RNA) where: Base-Base interactions energy: -330.469 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.455 local terms energy: -151.143823 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -456.309772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.309772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.506873 (E_RNA) where: Base-Base interactions energy: -307.868 where: short stacking energy: -142.260 Base-Backbone interact. energy: -0.010 local terms energy: -148.628814 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -44.526 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: 295 Temperature: 1.050000 Total energy: -449.145565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.145565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.316223 (E_RNA) where: Base-Base interactions energy: -301.077 where: short stacking energy: -136.053 Base-Backbone interact. energy: -0.306 local terms energy: -147.933198 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -425.105150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.105150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.319122 (E_RNA) where: Base-Base interactions energy: -290.955 where: short stacking energy: -132.991 Base-Backbone interact. energy: -0.133 local terms energy: -134.230979 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -38.285 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: 295 Temperature: 1.150000 Total energy: -431.379189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.379189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.675933 (E_RNA) where: Base-Base interactions energy: -301.361 where: short stacking energy: -129.399 Base-Backbone interact. energy: -0.003 local terms energy: -130.311652 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -437.785364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.785364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.193923 (E_RNA) where: Base-Base interactions energy: -297.026 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.242 local terms energy: -140.925196 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -40.704 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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -419.455566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.455566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.740644 (E_RNA) where: Base-Base interactions energy: -280.645 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.729 local terms energy: -138.367033 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -39.041 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: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -407.294699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.294699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.659615 (E_RNA) where: Base-Base interactions energy: -277.348 where: short stacking energy: -130.696 Base-Backbone interact. energy: -0.295 local terms energy: -130.016214 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -41.168 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -389.726529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.726529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.952717 (E_RNA) where: Base-Base interactions energy: -274.326 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.811 local terms energy: -114.815408 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -31.384 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: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -487.751658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.751658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.000917 (E_RNA) where: Base-Base interactions energy: -340.497 where: short stacking energy: -149.235 Base-Backbone interact. energy: -0.315 local terms energy: -147.188815 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -40.030 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: 296 Temperature: 0.950000 Total energy: -461.511322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.511322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.652495 (E_RNA) where: Base-Base interactions energy: -308.721 where: short stacking energy: -138.012 Base-Backbone interact. energy: -0.099 local terms energy: -152.832960 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -459.355262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.355262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.589429 (E_RNA) where: Base-Base interactions energy: -308.482 where: short stacking energy: -141.139 Base-Backbone interact. energy: -0.946 local terms energy: -150.162067 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -447.111464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.111464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.392816 (E_RNA) where: Base-Base interactions energy: -307.948 where: short stacking energy: -144.253 Base-Backbone interact. energy: -0.002 local terms energy: -139.442513 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -42.764 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -447.638991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.638991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.779114 (E_RNA) where: Base-Base interactions energy: -308.880 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.092 local terms energy: -138.807416 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -43.473 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -409.979765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.979765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.309707 (E_RNA) where: Base-Base interactions energy: -277.059 where: short stacking energy: -120.737 Base-Backbone interact. energy: -0.097 local terms energy: -133.153924 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -30.976 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -404.283582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.283582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.445774 (E_RNA) where: Base-Base interactions energy: -279.796 where: short stacking energy: -117.466 Base-Backbone interact. energy: -0.220 local terms energy: -124.430080 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -27.275 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: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -411.345373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.345373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.512808 (E_RNA) where: Base-Base interactions energy: -277.345 where: short stacking energy: -120.407 Base-Backbone interact. energy: -0.559 local terms energy: -133.609250 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -36.207 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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -390.464195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.464195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.488186 (E_RNA) where: Base-Base interactions energy: -269.312 where: short stacking energy: -114.172 Base-Backbone interact. energy: -0.747 local terms energy: -120.428780 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -30.542 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -393.559357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.559357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.834822 (E_RNA) where: Base-Base interactions energy: -269.189 where: short stacking energy: -115.023 Base-Backbone interact. energy: -0.064 local terms energy: -124.581451 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -32.924 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: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -497.604806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.604806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.890734 (E_RNA) where: Base-Base interactions energy: -338.124 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.380 local terms energy: -159.386391 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -469.329278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.329278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.463542 (E_RNA) where: Base-Base interactions energy: -321.053 where: short stacking energy: -145.169 Base-Backbone interact. energy: -0.227 local terms energy: -148.183338 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -40.095 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: 297 Temperature: 1.000000 Total energy: -470.195713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.195713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.511926 (E_RNA) where: Base-Base interactions energy: -316.443 where: short stacking energy: -151.592 Base-Backbone interact. energy: -0.341 local terms energy: -153.727382 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -45.638 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -443.433042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.433042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.053942 (E_RNA) where: Base-Base interactions energy: -297.980 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.218 local terms energy: -145.855863 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -443.728853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.728853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.947238 (E_RNA) where: Base-Base interactions energy: -305.887 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.036 local terms energy: -138.023400 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -416.375798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.375798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.477281 (E_RNA) where: Base-Base interactions energy: -292.584 where: short stacking energy: -125.797 Base-Backbone interact. energy: -0.530 local terms energy: -123.363090 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -34.851 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: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -411.678150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.678150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.939424 (E_RNA) where: Base-Base interactions energy: -275.375 where: short stacking energy: -119.041 Base-Backbone interact. energy: -0.530 local terms energy: -136.034311 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -389.647964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.647964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.757738 (E_RNA) where: Base-Base interactions energy: -273.747 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.201 local terms energy: -115.809882 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -27.311 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: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -408.149333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.149333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.406731 (E_RNA) where: Base-Base interactions energy: -277.275 where: short stacking energy: -114.927 Base-Backbone interact. energy: -0.378 local terms energy: -130.752948 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -30.956 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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -401.052262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.052262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.139437 (E_RNA) where: Base-Base interactions energy: -277.684 where: short stacking energy: -119.374 Base-Backbone interact. energy: -1.183 local terms energy: -122.271830 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -34.380 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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -499.637181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.637181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.068274 (E_RNA) where: Base-Base interactions energy: -340.211 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.481 local terms energy: -159.376819 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -466.144710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.144710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.325322 (E_RNA) where: Base-Base interactions energy: -316.779 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.523 local terms energy: -149.023229 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -460.162208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.162208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.231441 (E_RNA) where: Base-Base interactions energy: -310.339 where: short stacking energy: -143.101 Base-Backbone interact. energy: -0.041 local terms energy: -149.851961 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -450.775422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.775422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.070915 (E_RNA) where: Base-Base interactions energy: -297.040 where: short stacking energy: -135.523 Base-Backbone interact. energy: -0.320 local terms energy: -153.711294 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -43.077 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: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -430.957711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.957711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.124633 (E_RNA) where: Base-Base interactions energy: -290.323 where: short stacking energy: -132.703 Base-Backbone interact. energy: -0.164 local terms energy: -140.637487 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -34.942 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -417.296706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.296706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.480766 (E_RNA) where: Base-Base interactions energy: -279.072 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.068 local terms energy: -138.341108 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -33.427 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: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -421.273422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.273422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.606993 (E_RNA) where: Base-Base interactions energy: -291.846 where: short stacking energy: -126.737 Base-Backbone interact. energy: -0.013 local terms energy: -129.747501 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -37.709 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: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -412.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.825008 (E_RNA) where: Base-Base interactions energy: -273.119 where: short stacking energy: -121.665 Base-Backbone interact. energy: -0.541 local terms energy: -139.164181 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -33.657 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -404.750612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.750612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.047577 (E_RNA) where: Base-Base interactions energy: -278.459 where: short stacking energy: -124.743 Base-Backbone interact. energy: 0.559 local terms energy: -127.147604 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -34.475 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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -374.713746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.713746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.962064 (E_RNA) where: Base-Base interactions energy: -262.262 where: short stacking energy: -113.333 Base-Backbone interact. energy: 1.246 local terms energy: -113.946605 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -491.907039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.907039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.907039 (E_RNA) where: Base-Base interactions energy: -336.528 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.594 local terms energy: -154.785032 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -44.092 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: 299 Temperature: 0.950000 Total energy: -473.768984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.768984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.847081 (E_RNA) where: Base-Base interactions energy: -316.714 where: short stacking energy: -139.112 Base-Backbone interact. energy: -0.199 local terms energy: -156.934281 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -469.191136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.191136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.376071 (E_RNA) where: Base-Base interactions energy: -314.341 where: short stacking energy: -148.921 Base-Backbone interact. energy: -0.009 local terms energy: -155.025538 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -45.422 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: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -450.504638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.504638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.573419 (E_RNA) where: Base-Base interactions energy: -306.190 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.163 local terms energy: -144.220617 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -436.876326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.876326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.093470 (E_RNA) where: Base-Base interactions energy: -292.548 where: short stacking energy: -130.713 Base-Backbone interact. energy: 0.717 local terms energy: -145.263326 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -38.201 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: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -393.118040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.118040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.371986 (E_RNA) where: Base-Base interactions energy: -260.495 where: short stacking energy: -107.504 Base-Backbone interact. energy: -0.481 local terms energy: -132.395702 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -26.723 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -428.127435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.127435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.406460 (E_RNA) where: Base-Base interactions energy: -289.146 where: short stacking energy: -122.982 Base-Backbone interact. energy: -0.776 local terms energy: -138.485277 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -33.180 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -410.045487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.045487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.118799 (E_RNA) where: Base-Base interactions energy: -278.912 where: short stacking energy: -123.675 Base-Backbone interact. energy: -0.138 local terms energy: -131.068228 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -32.467 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -414.911405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.911405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.173049 (E_RNA) where: Base-Base interactions energy: -287.171 where: short stacking energy: -127.937 Base-Backbone interact. energy: 0.751 local terms energy: -128.753656 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -33.590 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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -361.602456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.602456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.850673 (E_RNA) where: Base-Base interactions energy: -256.166 where: short stacking energy: -111.983 Base-Backbone interact. energy: -0.251 local terms energy: -105.433531 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -25.662 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -488.772905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.772905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.798355 (E_RNA) where: Base-Base interactions energy: -328.337 where: short stacking energy: -144.973 Base-Backbone interact. energy: 0.718 local terms energy: -161.179247 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -475.354614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.354614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.745926 (E_RNA) where: Base-Base interactions energy: -321.354 where: short stacking energy: -148.111 Base-Backbone interact. energy: -0.031 local terms energy: -154.361038 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -46.105 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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -468.946322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.946322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.352115 (E_RNA) where: Base-Base interactions energy: -323.713 where: short stacking energy: -140.830 Base-Backbone interact. energy: -0.710 local terms energy: -144.928612 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -39.913 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -449.470362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.470362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.100553 (E_RNA) where: Base-Base interactions energy: -309.062 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.395 local terms energy: -140.644085 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -418.759990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.759990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.959961 (E_RNA) where: Base-Base interactions energy: -276.191 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.110 local terms energy: -142.659680 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -399.403326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.403326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.439305 (E_RNA) where: Base-Base interactions energy: -279.669 where: short stacking energy: -121.789 Base-Backbone interact. energy: -1.317 local terms energy: -118.453370 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -423.070508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.070508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.477635 (E_RNA) where: Base-Base interactions energy: -290.902 where: short stacking energy: -127.004 Base-Backbone interact. energy: -0.270 local terms energy: -132.306078 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -38.604 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -407.203094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.203094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.440334 (E_RNA) where: Base-Base interactions energy: -277.060 where: short stacking energy: -122.144 Base-Backbone interact. energy: -1.366 local terms energy: -129.014649 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -34.464 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: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -402.556966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.556966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.783196 (E_RNA) where: Base-Base interactions energy: -277.872 where: short stacking energy: -127.571 Base-Backbone interact. energy: 0.184 local terms energy: -125.094812 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -365.846481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.846481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.499142 (E_RNA) where: Base-Base interactions energy: -257.813 where: short stacking energy: -112.327 Base-Backbone interact. energy: -0.383 local terms energy: -108.302618 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -26.047 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: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -489.264250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.264250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.410781 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -142.220 Base-Backbone interact. energy: -0.785 local terms energy: -151.358944 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -37.815 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: 301 Temperature: 0.950000 Total energy: -472.316023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.316023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.342886 (E_RNA) where: Base-Base interactions energy: -314.364 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.003 local terms energy: -157.976079 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -451.138301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.138301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.295051 (E_RNA) where: Base-Base interactions energy: -300.303 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.079 local terms energy: -150.913345 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -46.244 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -448.196679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.196679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.428523 (E_RNA) where: Base-Base interactions energy: -300.803 where: short stacking energy: -138.340 Base-Backbone interact. energy: -1.406 local terms energy: -146.219651 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -452.610539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.610539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.823222 (E_RNA) where: Base-Base interactions energy: -306.376 where: short stacking energy: -133.826 Base-Backbone interact. energy: -0.331 local terms energy: -146.116809 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -396.144214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.144214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.386772 (E_RNA) where: Base-Base interactions energy: -264.701 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.811 local terms energy: -130.874363 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -37.565 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: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -399.989033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.989033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.463437 (E_RNA) where: Base-Base interactions energy: -270.218 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.644 local terms energy: -129.601289 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -409.370440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.370440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.614631 (E_RNA) where: Base-Base interactions energy: -277.495 where: short stacking energy: -130.471 Base-Backbone interact. energy: -0.001 local terms energy: -132.117790 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -35.799 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -390.264137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.264137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.470577 (E_RNA) where: Base-Base interactions energy: -274.635 where: short stacking energy: -120.639 Base-Backbone interact. energy: -0.604 local terms energy: -115.231632 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -24.961 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -359.463641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.463641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.260234 (E_RNA) where: Base-Base interactions energy: -240.177 where: short stacking energy: -104.538 Base-Backbone interact. energy: -0.193 local terms energy: -119.890024 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -32.030 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: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -498.162288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.162288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.363889 (E_RNA) where: Base-Base interactions energy: -345.328 where: short stacking energy: -153.000 Base-Backbone interact. energy: -1.146 local terms energy: -151.889761 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -469.980432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.980432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.117369 (E_RNA) where: Base-Base interactions energy: -322.737 where: short stacking energy: -142.441 Base-Backbone interact. energy: -0.109 local terms energy: -147.271337 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -461.644517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.644517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.893749 (E_RNA) where: Base-Base interactions energy: -316.907 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.563 local terms energy: -144.424553 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -38.447 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: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -432.139390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.139390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.348276 (E_RNA) where: Base-Base interactions energy: -290.576 where: short stacking energy: -135.610 Base-Backbone interact. energy: -0.072 local terms energy: -141.701010 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -456.130898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.130898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.412831 (E_RNA) where: Base-Base interactions energy: -297.146 where: short stacking energy: -131.395 Base-Backbone interact. energy: -0.020 local terms energy: -159.246939 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -435.005339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.005339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.081161 (E_RNA) where: Base-Base interactions energy: -299.577 where: short stacking energy: -135.256 Base-Backbone interact. energy: -0.273 local terms energy: -135.231150 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -412.411531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.411531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.815686 (E_RNA) where: Base-Base interactions energy: -273.823 where: short stacking energy: -121.539 Base-Backbone interact. energy: -0.025 local terms energy: -138.967601 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -404.405663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.405663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.446804 (E_RNA) where: Base-Base interactions energy: -271.227 where: short stacking energy: -125.154 Base-Backbone interact. energy: -1.421 local terms energy: -131.798304 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -390.798997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.798997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.903934 (E_RNA) where: Base-Base interactions energy: -268.720 where: short stacking energy: -121.286 Base-Backbone interact. energy: 1.047 local terms energy: -123.230856 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -34.693 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: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -355.879663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.879663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.462315 (E_RNA) where: Base-Base interactions energy: -253.199 where: short stacking energy: -101.116 Base-Backbone interact. energy: -0.662 local terms energy: -102.600469 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -473.675433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.675433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.860325 (E_RNA) where: Base-Base interactions energy: -322.129 where: short stacking energy: -128.213 Base-Backbone interact. energy: 1.840 local terms energy: -153.571649 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -36.826 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -466.661968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.661968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.832130 (E_RNA) where: Base-Base interactions energy: -313.817 where: short stacking energy: -143.991 Base-Backbone interact. energy: -0.335 local terms energy: -152.680603 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -39.278 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: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -452.807892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.807892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.997975 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.290 local terms energy: -152.043844 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -442.494670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.494670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.568303 (E_RNA) where: Base-Base interactions energy: -303.096 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.606 local terms energy: -138.866469 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -433.214920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.214920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.374036 (E_RNA) where: Base-Base interactions energy: -297.032 where: short stacking energy: -127.802 Base-Backbone interact. energy: -0.009 local terms energy: -136.332720 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -38.205 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: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -441.444638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.444638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.955544 (E_RNA) where: Base-Base interactions energy: -307.833 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.127 local terms energy: -133.995436 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -39.901 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -424.337405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.337405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.468605 (E_RNA) where: Base-Base interactions energy: -305.732 where: short stacking energy: -130.176 Base-Backbone interact. energy: -0.030 local terms energy: -118.706725 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -34.094 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: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -399.167960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.167960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.104989 (E_RNA) where: Base-Base interactions energy: -260.731 where: short stacking energy: -117.599 Base-Backbone interact. energy: 0.447 local terms energy: -139.820810 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -414.046600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.046600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.161881 (E_RNA) where: Base-Base interactions energy: -289.756 where: short stacking energy: -131.776 Base-Backbone interact. energy: 0.153 local terms energy: -124.558938 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -41.364 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -359.093716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.093716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.202954 (E_RNA) where: Base-Base interactions energy: -240.764 where: short stacking energy: -105.900 Base-Backbone interact. energy: -1.508 local terms energy: -117.930840 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -25.094 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: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -474.290750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.290750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.440218 (E_RNA) where: Base-Base interactions energy: -321.449 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.126 local terms energy: -152.865832 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -42.715 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: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -470.937661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.937661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.127811 (E_RNA) where: Base-Base interactions energy: -327.206 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.038 local terms energy: -143.883550 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -451.408576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.408576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.491868 (E_RNA) where: Base-Base interactions energy: -310.742 where: short stacking energy: -136.876 Base-Backbone interact. energy: -0.080 local terms energy: -140.670193 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -40.087 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: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -449.375602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.375602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.670193 (E_RNA) where: Base-Base interactions energy: -302.673 where: short stacking energy: -134.192 Base-Backbone interact. energy: -0.030 local terms energy: -146.967569 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -39.422 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -436.818277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.818277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.926905 (E_RNA) where: Base-Base interactions energy: -292.292 where: short stacking energy: -131.543 Base-Backbone interact. energy: -0.057 local terms energy: -144.578597 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -435.565149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.565149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.710514 (E_RNA) where: Base-Base interactions energy: -299.887 where: short stacking energy: -130.989 Base-Backbone interact. energy: -0.109 local terms energy: -135.714679 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -398.911266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.911266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.146746 (E_RNA) where: Base-Base interactions energy: -275.291 where: short stacking energy: -119.608 Base-Backbone interact. energy: -0.101 local terms energy: -123.754665 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -31.453 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: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -414.545339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.545339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.866002 (E_RNA) where: Base-Base interactions energy: -286.310 where: short stacking energy: -123.766 Base-Backbone interact. energy: -0.064 local terms energy: -128.492125 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -34.306 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -394.778811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.778811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.921562 (E_RNA) where: Base-Base interactions energy: -265.477 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.904 local terms energy: -128.540177 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -33.639 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: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -359.616727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.616727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.874362 (E_RNA) where: Base-Base interactions energy: -240.874 where: short stacking energy: -105.964 Base-Backbone interact. energy: -0.039 local terms energy: -118.961007 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -25.683 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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -474.218845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.218845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.261914 (E_RNA) where: Base-Base interactions energy: -318.533 where: short stacking energy: -145.771 Base-Backbone interact. energy: -1.296 local terms energy: -154.433645 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -481.361841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.361841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.772072 (E_RNA) where: Base-Base interactions energy: -319.526 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.001 local terms energy: -162.244448 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -49.929 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -467.095415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.095415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.406678 (E_RNA) where: Base-Base interactions energy: -321.089 where: short stacking energy: -142.600 Base-Backbone interact. energy: 0.342 local terms energy: -146.659084 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -41.443 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: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -436.925684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.925684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.041358 (E_RNA) where: Base-Base interactions energy: -298.242 where: short stacking energy: -129.782 Base-Backbone interact. energy: -0.689 local terms energy: -138.109936 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -465.234624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.234624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.601908 (E_RNA) where: Base-Base interactions energy: -311.710 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.120 local terms energy: -153.771780 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -439.670445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.670445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.862322 (E_RNA) where: Base-Base interactions energy: -296.393 where: short stacking energy: -135.915 Base-Backbone interact. energy: -0.359 local terms energy: -143.109794 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -38.960 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: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -414.345144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.345144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.500467 (E_RNA) where: Base-Base interactions energy: -288.090 where: short stacking energy: -125.736 Base-Backbone interact. energy: 2.203 local terms energy: -128.613284 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -33.665 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -422.737646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.737646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.269390 (E_RNA) where: Base-Base interactions energy: -287.358 where: short stacking energy: -130.920 Base-Backbone interact. energy: -0.023 local terms energy: -135.889233 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -383.274710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.274710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.449068 (E_RNA) where: Base-Base interactions energy: -272.557 where: short stacking energy: -115.776 Base-Backbone interact. energy: -1.007 local terms energy: -109.884203 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -32.105 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: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -352.667060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.667060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.464456 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -102.863 Base-Backbone interact. energy: -0.236 local terms energy: -113.513483 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -29.628 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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -479.310961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.310961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.666163 (E_RNA) where: Base-Base interactions energy: -321.459 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.144 local terms energy: -158.063687 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -475.702874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.702874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.949057 (E_RNA) where: Base-Base interactions energy: -319.933 where: short stacking energy: -138.856 Base-Backbone interact. energy: -0.195 local terms energy: -155.821191 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -450.130495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.130495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.064795 (E_RNA) where: Base-Base interactions energy: -305.704 where: short stacking energy: -135.738 Base-Backbone interact. energy: -0.511 local terms energy: -144.850262 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -41.947 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: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -440.908280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.908280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.927245 (E_RNA) where: Base-Base interactions energy: -290.284 where: short stacking energy: -129.279 Base-Backbone interact. energy: -0.308 local terms energy: -150.335012 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -42.912 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: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -433.795939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.795939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.985865 (E_RNA) where: Base-Base interactions energy: -286.940 where: short stacking energy: -125.806 Base-Backbone interact. energy: -1.487 local terms energy: -145.559445 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -35.025 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -428.590685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.590685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.949040 (E_RNA) where: Base-Base interactions energy: -285.834 where: short stacking energy: -122.165 Base-Backbone interact. energy: -0.682 local terms energy: -142.433895 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -40.509 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -421.201451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.201451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.274007 (E_RNA) where: Base-Base interactions energy: -282.773 where: short stacking energy: -126.060 Base-Backbone interact. energy: 0.094 local terms energy: -138.594512 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -390.311526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.311526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.979341 (E_RNA) where: Base-Base interactions energy: -265.728 where: short stacking energy: -106.839 Base-Backbone interact. energy: -0.562 local terms energy: -124.689957 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -28.891 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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -374.595950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.595950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.656889 (E_RNA) where: Base-Base interactions energy: -248.494 where: short stacking energy: -109.936 Base-Backbone interact. energy: -0.955 local terms energy: -125.208281 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -31.659 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -369.399762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.399762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.612526 (E_RNA) where: Base-Base interactions energy: -251.839 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.993 local terms energy: -116.780176 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -476.729600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.729600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.951095 (E_RNA) where: Base-Base interactions energy: -318.289 where: short stacking energy: -140.040 Base-Backbone interact. energy: -1.359 local terms energy: -157.303597 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -42.013 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: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -474.279507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.279507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.381199 (E_RNA) where: Base-Base interactions energy: -323.159 where: short stacking energy: -150.342 Base-Backbone interact. energy: 0.012 local terms energy: -151.234270 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -46.304 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: 307 Temperature: 1.000000 Total energy: -455.361028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.361028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.578941 (E_RNA) where: Base-Base interactions energy: -309.008 where: short stacking energy: -146.769 Base-Backbone interact. energy: -0.167 local terms energy: -146.403948 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -39.256 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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -441.650743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.650743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.991059 (E_RNA) where: Base-Base interactions energy: -298.998 where: short stacking energy: -136.908 Base-Backbone interact. energy: 2.265 local terms energy: -145.257598 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -37.818 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: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -431.710760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.710760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.762092 (E_RNA) where: Base-Base interactions energy: -298.686 where: short stacking energy: -133.213 Base-Backbone interact. energy: -0.017 local terms energy: -133.058529 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -36.784 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: 307 Temperature: 1.150000 Total energy: -427.895813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.895813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.227635 (E_RNA) where: Base-Base interactions energy: -291.190 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.083 local terms energy: -136.954717 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -42.626 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -421.985701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.985701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.178718 (E_RNA) where: Base-Base interactions energy: -284.209 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.514 local terms energy: -137.456094 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -370.955431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.955431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.473619 (E_RNA) where: Base-Base interactions energy: -241.372 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.173 local terms energy: -129.928933 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -31.767 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -393.222174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.222174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.409187 (E_RNA) where: Base-Base interactions energy: -267.530 where: short stacking energy: -113.685 Base-Backbone interact. energy: -0.608 local terms energy: -125.272047 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -35.457 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: 307 Temperature: 1.350000 Total energy: -383.109438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.109438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.589408 (E_RNA) where: Base-Base interactions energy: -263.080 where: short stacking energy: -111.979 Base-Backbone interact. energy: -0.330 local terms energy: -120.180223 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -31.512 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -464.516941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.516941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.630615 (E_RNA) where: Base-Base interactions energy: -313.311 where: short stacking energy: -146.426 Base-Backbone interact. energy: -0.439 local terms energy: -150.880345 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -470.179913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.179913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.408864 (E_RNA) where: Base-Base interactions energy: -322.341 where: short stacking energy: -143.184 Base-Backbone interact. energy: -0.287 local terms energy: -147.781180 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -42.471 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -468.548273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.548273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.598574 (E_RNA) where: Base-Base interactions energy: -321.781 where: short stacking energy: -148.979 Base-Backbone interact. energy: -1.057 local terms energy: -145.760708 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -460.150936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.150936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.197384 (E_RNA) where: Base-Base interactions energy: -312.662 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.620 local terms energy: -146.915083 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -38.569 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -446.559543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.559543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.769717 (E_RNA) where: Base-Base interactions energy: -302.831 where: short stacking energy: -135.516 Base-Backbone interact. energy: 0.080 local terms energy: -144.019297 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -439.642045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.642045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.848029 (E_RNA) where: Base-Base interactions energy: -303.773 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.149 local terms energy: -135.925478 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -34.814 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -412.321813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.321813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.773685 (E_RNA) where: Base-Base interactions energy: -284.228 where: short stacking energy: -120.907 Base-Backbone interact. energy: -0.087 local terms energy: -128.458100 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -37.723 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: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -400.201918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.201918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.945442 (E_RNA) where: Base-Base interactions energy: -271.154 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.289 local terms energy: -129.502022 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -35.793 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: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -404.474079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.474079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.895476 (E_RNA) where: Base-Base interactions energy: -281.668 where: short stacking energy: -126.758 Base-Backbone interact. energy: 0.236 local terms energy: -123.463117 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -35.982 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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -382.683016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.683016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.820558 (E_RNA) where: Base-Base interactions energy: -258.041 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.109 local terms energy: -124.669942 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -31.273 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: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -471.356936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.356936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.594914 (E_RNA) where: Base-Base interactions energy: -314.646 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.156 local terms energy: -156.793136 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -43.535 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: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -463.456220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.456220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.643474 (E_RNA) where: Base-Base interactions energy: -305.973 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.671 local terms energy: -156.999400 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -469.377075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.377075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.553089 (E_RNA) where: Base-Base interactions energy: -315.590 where: short stacking energy: -145.094 Base-Backbone interact. energy: -0.023 local terms energy: -153.940268 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -43.922 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: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -458.045513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.045513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.259686 (E_RNA) where: Base-Base interactions energy: -306.474 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.022 local terms energy: -151.763518 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -40.971 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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -450.101747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.101747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.749266 (E_RNA) where: Base-Base interactions energy: -306.072 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.026 local terms energy: -144.651743 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -43.647 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: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -433.898665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.898665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.186380 (E_RNA) where: Base-Base interactions energy: -297.632 where: short stacking energy: -134.479 Base-Backbone interact. energy: -0.498 local terms energy: -136.056887 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -43.424 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: 309 Temperature: 1.200000 Total energy: -434.936560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.936560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.041382 (E_RNA) where: Base-Base interactions energy: -305.198 where: short stacking energy: -134.324 Base-Backbone interact. energy: -0.013 local terms energy: -129.830100 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -416.626424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.626424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.717528 (E_RNA) where: Base-Base interactions energy: -293.371 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.022 local terms energy: -123.324390 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -39.972 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: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -394.440766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.440766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.942445 (E_RNA) where: Base-Base interactions energy: -269.045 where: short stacking energy: -114.305 Base-Backbone interact. energy: -0.413 local terms energy: -125.484393 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -36.619 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: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -377.301350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.301350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.486939 (E_RNA) where: Base-Base interactions energy: -273.580 where: short stacking energy: -113.805 Base-Backbone interact. energy: -0.051 local terms energy: -103.856236 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -29.138 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: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -469.916077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.916077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.020143 (E_RNA) where: Base-Base interactions energy: -317.019 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.290 local terms energy: -152.710773 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -40.999 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: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -458.439202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.439202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.482482 (E_RNA) where: Base-Base interactions energy: -308.550 where: short stacking energy: -142.767 Base-Backbone interact. energy: 0.187 local terms energy: -150.119259 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -456.582435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.582435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.876748 (E_RNA) where: Base-Base interactions energy: -307.717 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.609 local terms energy: -148.549857 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -457.921835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.921835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.122419 (E_RNA) where: Base-Base interactions energy: -306.701 where: short stacking energy: -136.533 Base-Backbone interact. energy: 0.247 local terms energy: -151.668374 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -423.936865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.936865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.789890 (E_RNA) where: Base-Base interactions energy: -289.045 where: short stacking energy: -125.165 Base-Backbone interact. energy: -0.166 local terms energy: -135.578287 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -36.782 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -429.702980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.702980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.024216 (E_RNA) where: Base-Base interactions energy: -287.899 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.009 local terms energy: -142.116151 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -42.287 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -436.227749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.227749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.614459 (E_RNA) where: Base-Base interactions energy: -299.314 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.099 local terms energy: -137.202156 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -41.092 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -415.935469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.935469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.363244 (E_RNA) where: Base-Base interactions energy: -284.041 where: short stacking energy: -129.346 Base-Backbone interact. energy: -0.144 local terms energy: -132.178385 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -39.271 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: 310 Temperature: 1.300000 Total energy: -393.794691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.794691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.196145 (E_RNA) where: Base-Base interactions energy: -261.663 where: short stacking energy: -117.900 Base-Backbone interact. energy: -0.081 local terms energy: -132.452048 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -36.620 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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -373.956124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.956124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.238583 (E_RNA) where: Base-Base interactions energy: -258.636 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.304 local terms energy: -115.298299 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -33.392 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -477.154952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.154952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.406280 (E_RNA) where: Base-Base interactions energy: -327.843 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.653 local terms energy: -148.909701 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -483.612854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.612854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.220646 (E_RNA) where: Base-Base interactions energy: -326.267 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.330 local terms energy: -157.624060 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -48.887 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: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -442.484173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.484173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.785094 (E_RNA) where: Base-Base interactions energy: -303.911 where: short stacking energy: -134.391 Base-Backbone interact. energy: -0.152 local terms energy: -138.721736 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -36.779 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: 311 Temperature: 1.050000 Total energy: -447.758944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.758944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.839806 (E_RNA) where: Base-Base interactions energy: -304.108 where: short stacking energy: -139.010 Base-Backbone interact. energy: -0.002 local terms energy: -143.729122 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -45.688 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -457.689647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.689647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.848714 (E_RNA) where: Base-Base interactions energy: -304.314 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.456 local terms energy: -153.078306 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -36.698 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: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -429.592805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.592805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.629554 (E_RNA) where: Base-Base interactions energy: -296.829 where: short stacking energy: -128.910 Base-Backbone interact. energy: -0.455 local terms energy: -132.345262 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -41.772 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: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -418.218525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.218525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.513282 (E_RNA) where: Base-Base interactions energy: -293.923 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.086 local terms energy: -124.504090 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -37.640 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -400.525200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.525200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.742576 (E_RNA) where: Base-Base interactions energy: -274.188 where: short stacking energy: -104.063 Base-Backbone interact. energy: -0.409 local terms energy: -126.146210 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -32.837 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: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -408.383790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.383790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.115572 (E_RNA) where: Base-Base interactions energy: -278.946 where: short stacking energy: -128.031 Base-Backbone interact. energy: -0.073 local terms energy: -130.097009 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -35.151 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: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -394.227599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.227599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.507769 (E_RNA) where: Base-Base interactions energy: -277.242 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.259 local terms energy: -117.006177 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -28.926 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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -473.759559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.759559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.872999 (E_RNA) where: Base-Base interactions energy: -318.105 where: short stacking energy: -141.961 Base-Backbone interact. energy: -0.038 local terms energy: -155.730796 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -468.482413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.482413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.798204 (E_RNA) where: Base-Base interactions energy: -306.468 where: short stacking energy: -146.634 Base-Backbone interact. energy: 0.150 local terms energy: -162.479955 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -44.124 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -445.463173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.463173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.519582 (E_RNA) where: Base-Base interactions energy: -305.695 where: short stacking energy: -128.322 Base-Backbone interact. energy: -0.562 local terms energy: -139.262384 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -34.794 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: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -442.724198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.724198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.928460 (E_RNA) where: Base-Base interactions energy: -314.674 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.063 local terms energy: -128.191671 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -38.154 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: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -409.693385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.693385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.847913 (E_RNA) where: Base-Base interactions energy: -279.432 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.170 local terms energy: -130.245743 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -35.135 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: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -429.563923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.563923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.701347 (E_RNA) where: Base-Base interactions energy: -296.548 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.005 local terms energy: -133.148467 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -37.969 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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -414.624623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.624623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.133946 (E_RNA) where: Base-Base interactions energy: -274.224 where: short stacking energy: -121.802 Base-Backbone interact. energy: -0.653 local terms energy: -140.257265 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -37.919 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -410.830490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.830490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.034171 (E_RNA) where: Base-Base interactions energy: -277.755 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.179 local terms energy: -133.101027 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -35.810 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: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -403.505220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.505220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.905169 (E_RNA) where: Base-Base interactions energy: -275.015 where: short stacking energy: -122.650 Base-Backbone interact. energy: -0.135 local terms energy: -128.755301 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -38.949 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -393.997015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.997015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.086736 (E_RNA) where: Base-Base interactions energy: -282.639 where: short stacking energy: -127.325 Base-Backbone interact. energy: -1.528 local terms energy: -109.919081 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -467.744051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.744051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.752923 (E_RNA) where: Base-Base interactions energy: -317.730 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.742 local terms energy: -149.280748 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -472.862013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.862013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.230325 (E_RNA) where: Base-Base interactions energy: -318.034 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.038 local terms energy: -155.158127 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -443.658057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.658057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.806742 (E_RNA) where: Base-Base interactions energy: -304.823 where: short stacking energy: -122.717 Base-Backbone interact. energy: -0.758 local terms energy: -138.225720 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -436.109616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.109616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.527583 (E_RNA) where: Base-Base interactions energy: -295.289 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.583 local terms energy: -140.656090 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -36.222 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -432.088035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.088035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.137242 (E_RNA) where: Base-Base interactions energy: -292.557 where: short stacking energy: -133.073 Base-Backbone interact. energy: 2.448 local terms energy: -142.027885 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -42.576 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -417.270889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.270889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.357155 (E_RNA) where: Base-Base interactions energy: -281.491 where: short stacking energy: -121.405 Base-Backbone interact. energy: -0.247 local terms energy: -135.619397 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -36.264 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: 313 Temperature: 1.200000 Total energy: -423.626466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.626466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.936874 (E_RNA) where: Base-Base interactions energy: -290.807 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.295 local terms energy: -132.834683 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -42.689 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: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -418.371773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.371773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.954370 (E_RNA) where: Base-Base interactions energy: -287.502 where: short stacking energy: -125.909 Base-Backbone interact. energy: -0.735 local terms energy: -130.717741 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -35.367 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: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -399.002492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.002492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.062252 (E_RNA) where: Base-Base interactions energy: -283.334 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.154 local terms energy: -115.574702 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -31.466 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: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -388.165990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.165990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.490085 (E_RNA) where: Base-Base interactions energy: -263.896 where: short stacking energy: -113.152 Base-Backbone interact. energy: -0.008 local terms energy: -124.586315 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -37.228 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: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -476.227575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.227575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.530315 (E_RNA) where: Base-Base interactions energy: -315.687 where: short stacking energy: -143.091 Base-Backbone interact. energy: -0.060 local terms energy: -160.782649 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -44.907 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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -464.516299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.516299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.733579 (E_RNA) where: Base-Base interactions energy: -309.030 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.005 local terms energy: -155.699274 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -46.742 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: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -464.382490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.382490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.482866 (E_RNA) where: Base-Base interactions energy: -316.347 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.937 local terms energy: -147.198343 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -44.347 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -437.020653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.020653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.312881 (E_RNA) where: Base-Base interactions energy: -288.543 where: short stacking energy: -131.066 Base-Backbone interact. energy: -0.083 local terms energy: -148.686539 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -33.344 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: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -449.504126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.504126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.081664 (E_RNA) where: Base-Base interactions energy: -314.259 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.092 local terms energy: -135.730910 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -416.515224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.515224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.072575 (E_RNA) where: Base-Base interactions energy: -278.206 where: short stacking energy: -122.085 Base-Backbone interact. energy: -1.816 local terms energy: -137.050127 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -416.208178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.208178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.357897 (E_RNA) where: Base-Base interactions energy: -281.660 where: short stacking energy: -120.675 Base-Backbone interact. energy: -0.912 local terms energy: -133.785483 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -31.036 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: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -406.882194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.882194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.415946 (E_RNA) where: Base-Base interactions energy: -285.027 where: short stacking energy: -114.740 Base-Backbone interact. energy: -0.091 local terms energy: -123.298638 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -416.513383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.513383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.566525 (E_RNA) where: Base-Base interactions energy: -283.511 where: short stacking energy: -126.227 Base-Backbone interact. energy: -0.737 local terms energy: -132.318556 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -36.954 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: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -375.252238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.252238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.477082 (E_RNA) where: Base-Base interactions energy: -257.316 where: short stacking energy: -111.709 Base-Backbone interact. energy: -0.260 local terms energy: -117.900297 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -30.186 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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -494.228866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.228866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.348095 (E_RNA) where: Base-Base interactions energy: -333.441 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.007 local terms energy: -160.900055 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -462.423327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.423327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.747479 (E_RNA) where: Base-Base interactions energy: -313.711 where: short stacking energy: -145.885 Base-Backbone interact. energy: -0.580 local terms energy: -148.457030 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -472.375137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.375137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.465399 (E_RNA) where: Base-Base interactions energy: -317.992 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.004 local terms energy: -154.470197 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -43.635 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -454.209453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.209453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.209453 (E_RNA) where: Base-Base interactions energy: -304.056 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.078 local terms energy: -150.075875 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -450.043568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.043568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.324674 (E_RNA) where: Base-Base interactions energy: -299.778 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.361 local terms energy: -150.185586 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -438.543066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.543066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.776745 (E_RNA) where: Base-Base interactions energy: -294.766 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.038 local terms energy: -143.973550 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -428.604777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.604777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.939263 (E_RNA) where: Base-Base interactions energy: -301.654 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.134 local terms energy: -127.151578 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -39.510 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: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -429.810011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.810011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.174079 (E_RNA) where: Base-Base interactions energy: -295.033 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.361 local terms energy: -134.779775 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -385.580331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.580331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.172503 (E_RNA) where: Base-Base interactions energy: -270.217 where: short stacking energy: -124.083 Base-Backbone interact. energy: -0.023 local terms energy: -115.932329 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -34.957 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: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -388.431132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.431132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.537228 (E_RNA) where: Base-Base interactions energy: -253.165 where: short stacking energy: -111.879 Base-Backbone interact. energy: -0.185 local terms energy: -135.187015 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -34.350 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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -484.649294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.649294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.890059 (E_RNA) where: Base-Base interactions energy: -323.724 where: short stacking energy: -146.781 Base-Backbone interact. energy: -0.250 local terms energy: -160.916767 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -485.457214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.457214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.627956 (E_RNA) where: Base-Base interactions energy: -323.358 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.487 local terms energy: -161.782995 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -452.350637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.350637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.482890 (E_RNA) where: Base-Base interactions energy: -310.766 where: short stacking energy: -143.186 Base-Backbone interact. energy: -0.150 local terms energy: -141.567231 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -447.297236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.297236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.458758 (E_RNA) where: Base-Base interactions energy: -303.039 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.130 local terms energy: -144.288989 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -453.997741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.997741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.148055 (E_RNA) where: Base-Base interactions energy: -302.059 where: short stacking energy: -130.316 Base-Backbone interact. energy: -0.109 local terms energy: -151.979732 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -42.161 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -417.914202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.914202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.017520 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.294 local terms energy: -128.421505 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -33.833 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: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -414.146828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.146828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.349127 (E_RNA) where: Base-Base interactions energy: -282.152 where: short stacking energy: -127.157 Base-Backbone interact. energy: -0.114 local terms energy: -132.082903 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -32.929 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: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -417.190476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.190476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.375013 (E_RNA) where: Base-Base interactions energy: -277.021 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.010 local terms energy: -140.343952 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -38.259 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -403.326512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.326512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.615888 (E_RNA) where: Base-Base interactions energy: -280.567 where: short stacking energy: -119.861 Base-Backbone interact. energy: 0.483 local terms energy: -123.532647 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -32.076 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -372.749431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.749431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.618882 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -101.963 Base-Backbone interact. energy: -2.173 local terms energy: -116.767258 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.128 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -473.098612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.098612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.219351 (E_RNA) where: Base-Base interactions energy: -318.639 where: short stacking energy: -135.434 Base-Backbone interact. energy: -0.090 local terms energy: -154.490347 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -44.145 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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -459.692046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.692046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.834749 (E_RNA) where: Base-Base interactions energy: -303.382 where: short stacking energy: -134.037 Base-Backbone interact. energy: -0.006 local terms energy: -156.446856 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -43.272 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: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -459.536843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.536843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.076561 (E_RNA) where: Base-Base interactions energy: -310.938 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.006 local terms energy: -149.132692 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -46.090 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: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -449.906804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.906804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.957039 (E_RNA) where: Base-Base interactions energy: -306.885 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.396 local terms energy: -142.675865 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -39.961 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -441.022193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.022193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.034372 (E_RNA) where: Base-Base interactions energy: -294.539 where: short stacking energy: -131.759 Base-Backbone interact. energy: -0.063 local terms energy: -146.432282 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -435.903554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.903554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.013494 (E_RNA) where: Base-Base interactions energy: -289.126 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.422 local terms energy: -146.465544 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -416.417269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.417269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.571316 (E_RNA) where: Base-Base interactions energy: -282.151 where: short stacking energy: -124.722 Base-Backbone interact. energy: -1.073 local terms energy: -133.347309 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -35.979 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: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -427.399005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.399005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.064899 (E_RNA) where: Base-Base interactions energy: -297.632 where: short stacking energy: -147.299 Base-Backbone interact. energy: -0.635 local terms energy: -129.798079 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -424.537415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.537415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.774684 (E_RNA) where: Base-Base interactions energy: -285.883 where: short stacking energy: -132.352 Base-Backbone interact. energy: 0.929 local terms energy: -139.820613 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -38.967 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -401.666723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.666723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.947997 (E_RNA) where: Base-Base interactions energy: -263.630 where: short stacking energy: -122.415 Base-Backbone interact. energy: -0.021 local terms energy: -138.297149 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -38.975 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: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -463.139409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.139409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.312546 (E_RNA) where: Base-Base interactions energy: -313.889 where: short stacking energy: -137.783 Base-Backbone interact. energy: -0.264 local terms energy: -149.159370 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -478.650561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.650561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.832386 (E_RNA) where: Base-Base interactions energy: -323.921 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.083 local terms energy: -154.828491 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -453.138041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.138041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.344395 (E_RNA) where: Base-Base interactions energy: -307.520 where: short stacking energy: -136.872 Base-Backbone interact. energy: -0.136 local terms energy: -145.688410 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -40.265 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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -457.333076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.333076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.515564 (E_RNA) where: Base-Base interactions energy: -308.375 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.018 local terms energy: -149.122914 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -441.516443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.516443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.568374 (E_RNA) where: Base-Base interactions energy: -298.904 where: short stacking energy: -133.479 Base-Backbone interact. energy: -0.451 local terms energy: -142.214062 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -38.765 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: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -432.250426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.250426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.523155 (E_RNA) where: Base-Base interactions energy: -289.315 where: short stacking energy: -121.455 Base-Backbone interact. energy: 0.393 local terms energy: -143.601983 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -414.387590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.387590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.412858 (E_RNA) where: Base-Base interactions energy: -285.165 where: short stacking energy: -125.907 Base-Backbone interact. energy: -0.353 local terms energy: -128.894873 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -415.561506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.561506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.676629 (E_RNA) where: Base-Base interactions energy: -290.577 where: short stacking energy: -127.983 Base-Backbone interact. energy: -1.300 local terms energy: -123.799890 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -42.008 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -397.260405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.260405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.762418 (E_RNA) where: Base-Base interactions energy: -253.442 where: short stacking energy: -110.998 Base-Backbone interact. energy: -0.183 local terms energy: -144.137407 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -33.111 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: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -400.169438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.169438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.358908 (E_RNA) where: Base-Base interactions energy: -279.320 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.684 local terms energy: -120.355026 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -34.001 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -468.813912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.813912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.026288 (E_RNA) where: Base-Base interactions energy: -311.948 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.854 local terms energy: -156.224357 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -479.872480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.872480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.119766 (E_RNA) where: Base-Base interactions energy: -318.231 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.001 local terms energy: -161.887314 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -461.752242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.752242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.915156 (E_RNA) where: Base-Base interactions energy: -310.583 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.006 local terms energy: -151.325501 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -446.346684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.346684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.454000 (E_RNA) where: Base-Base interactions energy: -300.725 where: short stacking energy: -139.276 Base-Backbone interact. energy: 1.029 local terms energy: -146.757994 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -40.457 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: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -444.204471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.204471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.723972 (E_RNA) where: Base-Base interactions energy: -311.939 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.389 local terms energy: -132.395821 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -40.355 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: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -408.599312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.599312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.780781 (E_RNA) where: Base-Base interactions energy: -278.030 where: short stacking energy: -118.228 Base-Backbone interact. energy: -0.102 local terms energy: -130.648281 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -30.516 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -421.595954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.595954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.823813 (E_RNA) where: Base-Base interactions energy: -292.744 where: short stacking energy: -129.291 Base-Backbone interact. energy: -0.345 local terms energy: -128.734918 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -39.435 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: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -418.969201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.969201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.162489 (E_RNA) where: Base-Base interactions energy: -279.880 where: short stacking energy: -116.582 Base-Backbone interact. energy: -0.430 local terms energy: -138.851747 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -33.906 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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -405.074349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.074349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.134856 (E_RNA) where: Base-Base interactions energy: -279.284 where: short stacking energy: -121.795 Base-Backbone interact. energy: -0.449 local terms energy: -125.401921 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -30.312 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: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -395.132051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.132051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.608107 (E_RNA) where: Base-Base interactions energy: -270.333 where: short stacking energy: -115.800 Base-Backbone interact. energy: -0.142 local terms energy: -125.133278 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -37.965 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: 320 Temperature: 0.900000 Total energy: -487.768812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.768812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.017149 (E_RNA) where: Base-Base interactions energy: -324.418 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.010 local terms energy: -163.589444 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -44.762 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -466.160914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.160914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.600722 (E_RNA) where: Base-Base interactions energy: -310.810 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.657 local terms energy: -155.133844 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -474.143029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.143029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.309404 (E_RNA) where: Base-Base interactions energy: -319.003 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.020 local terms energy: -155.287232 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -464.899242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.899242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.008447 (E_RNA) where: Base-Base interactions energy: -320.575 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.053 local terms energy: -144.380420 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -44.109 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -415.890508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.890508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.146621 (E_RNA) where: Base-Base interactions energy: -296.207 where: short stacking energy: -128.290 Base-Backbone interact. energy: -0.206 local terms energy: -119.732717 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -29.432 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: 320 Temperature: 1.150000 Total energy: -440.582300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.582300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.683306 (E_RNA) where: Base-Base interactions energy: -304.549 where: short stacking energy: -128.694 Base-Backbone interact. energy: -1.042 local terms energy: -135.091762 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -40.965 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: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -422.016071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.016071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.427245 (E_RNA) where: Base-Base interactions energy: -285.493 where: short stacking energy: -133.309 Base-Backbone interact. energy: -0.011 local terms energy: -136.922866 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -35.616 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: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -407.875238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.875238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.199058 (E_RNA) where: Base-Base interactions energy: -295.948 where: short stacking energy: -133.018 Base-Backbone interact. energy: -1.236 local terms energy: -111.014673 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -32.950 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: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -395.908440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.908440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.033058 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.476 local terms energy: -129.611828 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -35.897 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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -375.795393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.795393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.039095 (E_RNA) where: Base-Base interactions energy: -251.468 where: short stacking energy: -102.398 Base-Backbone interact. energy: 0.480 local terms energy: -125.051293 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -24.943 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -476.767247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.767247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.807645 (E_RNA) where: Base-Base interactions energy: -317.664 where: short stacking energy: -146.836 Base-Backbone interact. energy: -0.121 local terms energy: -159.022304 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -41.536 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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -475.968998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.968998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.159373 (E_RNA) where: Base-Base interactions energy: -321.228 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.708 local terms energy: -154.223481 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -461.177772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.177772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.288888 (E_RNA) where: Base-Base interactions energy: -307.800 where: short stacking energy: -142.216 Base-Backbone interact. energy: -0.059 local terms energy: -153.429961 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -41.950 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: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -432.464628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.464628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.622202 (E_RNA) where: Base-Base interactions energy: -293.280 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.345 local terms energy: -138.996480 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -40.465 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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -443.902242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.902242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.273870 (E_RNA) where: Base-Base interactions energy: -295.559 where: short stacking energy: -136.685 Base-Backbone interact. energy: -0.007 local terms energy: -148.708247 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -42.344 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: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -432.737819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.737819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.116976 (E_RNA) where: Base-Base interactions energy: -298.061 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.252 local terms energy: -134.804113 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -36.460 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: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -425.698587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.698587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.965984 (E_RNA) where: Base-Base interactions energy: -297.738 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.307 local terms energy: -127.920877 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -38.518 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -401.190486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.190486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.639019 (E_RNA) where: Base-Base interactions energy: -267.896 where: short stacking energy: -119.086 Base-Backbone interact. energy: -0.105 local terms energy: -133.637848 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -404.076414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.076414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.198848 (E_RNA) where: Base-Base interactions energy: -269.534 where: short stacking energy: -108.719 Base-Backbone interact. energy: -0.215 local terms energy: -134.449483 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -39.079 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -348.640265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.640265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.084767 (E_RNA) where: Base-Base interactions energy: -233.956 where: short stacking energy: -94.257 Base-Backbone interact. energy: -0.780 local terms energy: -114.348327 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -27.754 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: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -472.721407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.721407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.837258 (E_RNA) where: Base-Base interactions energy: -322.758 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.004 local terms energy: -150.075165 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -44.611 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: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -471.591164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.591164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.827579 (E_RNA) where: Base-Base interactions energy: -315.270 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.456 local terms energy: -156.101097 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -44.776 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -454.363579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.363579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.677094 (E_RNA) where: Base-Base interactions energy: -306.176 where: short stacking energy: -137.325 Base-Backbone interact. energy: -0.035 local terms energy: -148.465330 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -42.602 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: 322 Temperature: 1.050000 Total energy: -434.108327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.108327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.466308 (E_RNA) where: Base-Base interactions energy: -294.106 where: short stacking energy: -130.081 Base-Backbone interact. energy: -0.339 local terms energy: -140.021544 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -35.310 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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -434.767684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.767684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.788332 (E_RNA) where: Base-Base interactions energy: -301.608 where: short stacking energy: -131.631 Base-Backbone interact. energy: -1.147 local terms energy: -132.033280 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -37.108 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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -437.742137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.742137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.798948 (E_RNA) where: Base-Base interactions energy: -293.950 where: short stacking energy: -133.628 Base-Backbone interact. energy: 0.364 local terms energy: -144.212915 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -38.853 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: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -417.631147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.631147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.900483 (E_RNA) where: Base-Base interactions energy: -293.320 where: short stacking energy: -128.644 Base-Backbone interact. energy: -0.867 local terms energy: -123.713535 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -406.013325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.013325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.255662 (E_RNA) where: Base-Base interactions energy: -275.936 where: short stacking energy: -123.255 Base-Backbone interact. energy: 0.174 local terms energy: -130.494039 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -37.389 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -361.479132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.479132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.852687 (E_RNA) where: Base-Base interactions energy: -249.591 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.320 local terms energy: -111.942103 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -27.683 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: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -383.398357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.398357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.470469 (E_RNA) where: Base-Base interactions energy: -264.492 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.028 local terms energy: -118.950509 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -34.046 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: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -474.586433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.586433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.732114 (E_RNA) where: Base-Base interactions energy: -325.543 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.159 local terms energy: -149.030602 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -462.972116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.972116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.112538 (E_RNA) where: Base-Base interactions energy: -312.520 where: short stacking energy: -149.294 Base-Backbone interact. energy: -0.100 local terms energy: -150.491740 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -41.952 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: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -446.270990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.270990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.556254 (E_RNA) where: Base-Base interactions energy: -305.747 where: short stacking energy: -139.984 Base-Backbone interact. energy: -0.788 local terms energy: -140.021542 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -454.563275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.563275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.714437 (E_RNA) where: Base-Base interactions energy: -305.209 where: short stacking energy: -137.503 Base-Backbone interact. energy: -0.039 local terms energy: -149.466502 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -39.786 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -425.568993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.568993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.778708 (E_RNA) where: Base-Base interactions energy: -297.219 where: short stacking energy: -135.594 Base-Backbone interact. energy: 0.278 local terms energy: -128.838246 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -432.287754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.287754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.448033 (E_RNA) where: Base-Base interactions energy: -296.413 where: short stacking energy: -136.160 Base-Backbone interact. energy: -1.098 local terms energy: -134.937158 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -430.745438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.745438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.042993 (E_RNA) where: Base-Base interactions energy: -283.959 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.080 local terms energy: -147.003510 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -40.856 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: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -401.389877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.389877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.807409 (E_RNA) where: Base-Base interactions energy: -267.822 where: short stacking energy: -115.234 Base-Backbone interact. energy: -0.989 local terms energy: -132.996418 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -33.752 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: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -360.548299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.548299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.844051 (E_RNA) where: Base-Base interactions energy: -239.546 where: short stacking energy: -94.331 Base-Backbone interact. energy: -0.996 local terms energy: -120.301479 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -29.213 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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -394.307606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.307606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.688683 (E_RNA) where: Base-Base interactions energy: -271.546 where: short stacking energy: -111.953 Base-Backbone interact. energy: -0.023 local terms energy: -123.119961 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -32.200 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: 324 Temperature: 0.900000 Total energy: -477.692914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.692914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.826409 (E_RNA) where: Base-Base interactions energy: -321.330 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.221 local terms energy: -156.275791 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -46.385 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -467.210481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.210481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.226956 (E_RNA) where: Base-Base interactions energy: -308.133 where: short stacking energy: -136.921 Base-Backbone interact. energy: 1.135 local terms energy: -160.228717 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -457.086198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.086198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.265715 (E_RNA) where: Base-Base interactions energy: -306.537 where: short stacking energy: -141.988 Base-Backbone interact. energy: -0.602 local terms energy: -150.126632 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -430.217450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.217450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.378483 (E_RNA) where: Base-Base interactions energy: -288.639 where: short stacking energy: -129.238 Base-Backbone interact. energy: -0.721 local terms energy: -141.018184 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -36.868 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: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -428.181821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.181821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.345435 (E_RNA) where: Base-Base interactions energy: -291.224 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.189 local terms energy: -136.932445 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -42.592 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: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -433.979193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.979193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.322429 (E_RNA) where: Base-Base interactions energy: -306.518 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.506 local terms energy: -127.298426 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -34.382 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: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -425.901136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.901136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.268205 (E_RNA) where: Base-Base interactions energy: -285.987 where: short stacking energy: -125.663 Base-Backbone interact. energy: -0.277 local terms energy: -140.004272 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -41.496 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: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -397.337455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.337455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.438670 (E_RNA) where: Base-Base interactions energy: -274.883 where: short stacking energy: -121.274 Base-Backbone interact. energy: -0.072 local terms energy: -122.484135 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -34.729 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: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -401.869129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.869129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.161518 (E_RNA) where: Base-Base interactions energy: -283.473 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.117 local terms energy: -118.571996 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -40.426 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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -357.347432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.347432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.854603 (E_RNA) where: Base-Base interactions energy: -246.422 where: short stacking energy: -108.024 Base-Backbone interact. energy: -0.788 local terms energy: -110.644255 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -23.294 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: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -484.101600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.101600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.263110 (E_RNA) where: Base-Base interactions energy: -324.037 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.005 local terms energy: -160.221513 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -472.972255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.972255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.042120 (E_RNA) where: Base-Base interactions energy: -318.839 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.006 local terms energy: -154.197026 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -464.162921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.162921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.616974 (E_RNA) where: Base-Base interactions energy: -310.233 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.604 local terms energy: -153.780018 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -44.603 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: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -427.582123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.582123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.676652 (E_RNA) where: Base-Base interactions energy: -301.078 where: short stacking energy: -137.340 Base-Backbone interact. energy: 1.297 local terms energy: -127.895873 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -35.143 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: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -436.159933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.159933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.309291 (E_RNA) where: Base-Base interactions energy: -282.749 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.548 local terms energy: -153.012146 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -405.714640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.714640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.026842 (E_RNA) where: Base-Base interactions energy: -280.313 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.224 local terms energy: -125.489642 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -422.388587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.388587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.796273 (E_RNA) where: Base-Base interactions energy: -286.174 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.170 local terms energy: -136.452324 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -35.917 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: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -378.240640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.240640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.525667 (E_RNA) where: Base-Base interactions energy: -254.552 where: short stacking energy: -110.222 Base-Backbone interact. energy: 0.052 local terms energy: -124.025741 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -29.897 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -393.765504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.765504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.083163 (E_RNA) where: Base-Base interactions energy: -271.245 where: short stacking energy: -121.604 Base-Backbone interact. energy: 1.188 local terms energy: -124.026309 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -36.530 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: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -345.539595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.539595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.870166 (E_RNA) where: Base-Base interactions energy: -226.739 where: short stacking energy: -96.577 Base-Backbone interact. energy: -0.614 local terms energy: -120.516948 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -480.645605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.645605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.796185 (E_RNA) where: Base-Base interactions energy: -330.636 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.094 local terms energy: -150.066250 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -41.844 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -462.550652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.550652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.861277 (E_RNA) where: Base-Base interactions energy: -318.367 where: short stacking energy: -138.363 Base-Backbone interact. energy: 1.398 local terms energy: -145.892634 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -467.851866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.851866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.956570 (E_RNA) where: Base-Base interactions energy: -317.135 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.094 local terms energy: -150.728220 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -46.458 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: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -431.883408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.883408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.972529 (E_RNA) where: Base-Base interactions energy: -291.629 where: short stacking energy: -128.235 Base-Backbone interact. energy: -0.249 local terms energy: -140.095070 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -38.379 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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -418.646056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.646056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.990972 (E_RNA) where: Base-Base interactions energy: -284.958 where: short stacking energy: -127.627 Base-Backbone interact. energy: -0.511 local terms energy: -133.522251 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -417.373374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.373374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.848640 (E_RNA) where: Base-Base interactions energy: -281.388 where: short stacking energy: -119.343 Base-Backbone interact. energy: 0.236 local terms energy: -136.695824 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -29.074 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -435.855051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.855051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.996196 (E_RNA) where: Base-Base interactions energy: -300.236 where: short stacking energy: -132.228 Base-Backbone interact. energy: -0.679 local terms energy: -135.080977 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -37.319 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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -408.513878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.513878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.413915 (E_RNA) where: Base-Base interactions energy: -277.553 where: short stacking energy: -127.618 Base-Backbone interact. energy: 0.954 local terms energy: -132.814759 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -33.904 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: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -408.955314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.955314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.328126 (E_RNA) where: Base-Base interactions energy: -270.095 where: short stacking energy: -121.663 Base-Backbone interact. energy: -0.187 local terms energy: -139.046397 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -354.843047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.843047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.359885 (E_RNA) where: Base-Base interactions energy: -239.547 where: short stacking energy: -103.347 Base-Backbone interact. energy: -0.134 local terms energy: -115.678688 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -18.979 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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -489.380620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.380620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.425131 (E_RNA) where: Base-Base interactions energy: -320.981 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.020 local terms energy: -168.424845 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -493.696204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.696204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.473712 (E_RNA) where: Base-Base interactions energy: -332.755 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.361 local terms energy: -161.357364 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.644 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: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -459.420427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.420427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.732370 (E_RNA) where: Base-Base interactions energy: -309.098 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.365 local terms energy: -150.269594 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -41.541 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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -433.359173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.359173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.441072 (E_RNA) where: Base-Base interactions energy: -295.606 where: short stacking energy: -137.468 Base-Backbone interact. energy: -0.419 local terms energy: -137.416297 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -432.056861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.056861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.459482 (E_RNA) where: Base-Base interactions energy: -298.130 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.117 local terms energy: -134.213153 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -424.988023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.988023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.406580 (E_RNA) where: Base-Base interactions energy: -283.257 where: short stacking energy: -129.552 Base-Backbone interact. energy: -0.133 local terms energy: -142.016336 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -42.648 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -415.556833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.556833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.603074 (E_RNA) where: Base-Base interactions energy: -288.883 where: short stacking energy: -127.317 Base-Backbone interact. energy: -0.252 local terms energy: -126.467781 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -37.112 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -404.914674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.914674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.129591 (E_RNA) where: Base-Base interactions energy: -278.262 where: short stacking energy: -123.987 Base-Backbone interact. energy: -0.281 local terms energy: -126.586071 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -397.660731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.660731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.223576 (E_RNA) where: Base-Base interactions energy: -260.000 where: short stacking energy: -106.702 Base-Backbone interact. energy: -0.539 local terms energy: -137.685321 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -35.040 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -363.308794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.308794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.785995 (E_RNA) where: Base-Base interactions energy: -246.875 where: short stacking energy: -102.375 Base-Backbone interact. energy: -0.101 local terms energy: -116.810112 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -26.840 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: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -500.016444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.016444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.243161 (E_RNA) where: Base-Base interactions energy: -345.592 where: short stacking energy: -165.340 Base-Backbone interact. energy: -1.217 local terms energy: -153.434012 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -46.292 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -470.054525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.054525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.263756 (E_RNA) where: Base-Base interactions energy: -315.913 where: short stacking energy: -146.405 Base-Backbone interact. energy: -0.213 local terms energy: -154.137686 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -436.360272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.360272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.410363 (E_RNA) where: Base-Base interactions energy: -299.707 where: short stacking energy: -133.252 Base-Backbone interact. energy: -1.470 local terms energy: -135.233643 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -445.054246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.054246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.500915 (E_RNA) where: Base-Base interactions energy: -305.126 where: short stacking energy: -139.820 Base-Backbone interact. energy: -0.170 local terms energy: -140.204120 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -41.955 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -434.326157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.326157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.468812 (E_RNA) where: Base-Base interactions energy: -292.327 where: short stacking energy: -127.656 Base-Backbone interact. energy: -0.089 local terms energy: -142.052037 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -392.497801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.497801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.643439 (E_RNA) where: Base-Base interactions energy: -264.703 where: short stacking energy: -114.850 Base-Backbone interact. energy: -0.405 local terms energy: -127.535374 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -35.442 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: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -412.663606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.663606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.724399 (E_RNA) where: Base-Base interactions energy: -282.592 where: short stacking energy: -125.489 Base-Backbone interact. energy: 1.030 local terms energy: -131.162988 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -38.272 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: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -396.039477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.039477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.503551 (E_RNA) where: Base-Base interactions energy: -267.727 where: short stacking energy: -109.465 Base-Backbone interact. energy: 0.763 local terms energy: -129.539961 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -32.468 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: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -388.446358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.446358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.349106 (E_RNA) where: Base-Base interactions energy: -269.829 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.122 local terms energy: -119.398254 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -36.542 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: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -394.035020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.035020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.217704 (E_RNA) where: Base-Base interactions energy: -266.710 where: short stacking energy: -120.556 Base-Backbone interact. energy: -0.136 local terms energy: -127.371869 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -33.145 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: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -473.869885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.869885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.946024 (E_RNA) where: Base-Base interactions energy: -310.785 where: short stacking energy: -143.055 Base-Backbone interact. energy: -0.025 local terms energy: -163.136355 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -475.907348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.907348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.085993 (E_RNA) where: Base-Base interactions energy: -321.398 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.043 local terms energy: -154.645150 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -48.299 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: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -464.056918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.056918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.344862 (E_RNA) where: Base-Base interactions energy: -317.077 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.104 local terms energy: -147.163254 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -43.423 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -449.293086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.293086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.360450 (E_RNA) where: Base-Base interactions energy: -314.286 where: short stacking energy: -143.635 Base-Backbone interact. energy: 0.023 local terms energy: -135.096903 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -39.405 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: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -428.149722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.149722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.169778 (E_RNA) where: Base-Base interactions energy: -280.871 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.344 local terms energy: -147.953927 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -417.155216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.155216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.279083 (E_RNA) where: Base-Base interactions energy: -279.577 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.685 local terms energy: -137.017714 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -36.476 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: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -392.709539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.709539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.973821 (E_RNA) where: Base-Base interactions energy: -271.909 where: short stacking energy: -116.830 Base-Backbone interact. energy: -0.170 local terms energy: -120.894270 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -29.952 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -399.808057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.808057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.351781 (E_RNA) where: Base-Base interactions energy: -273.833 where: short stacking energy: -114.523 Base-Backbone interact. energy: 0.107 local terms energy: -126.625274 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -365.636877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.636877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.738596 (E_RNA) where: Base-Base interactions energy: -246.845 where: short stacking energy: -114.207 Base-Backbone interact. energy: 0.110 local terms energy: -119.004189 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -30.091 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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -375.923910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.923910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.378258 (E_RNA) where: Base-Base interactions energy: -253.122 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.208 local terms energy: -123.048033 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -30.386 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -474.528307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.528307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.733866 (E_RNA) where: Base-Base interactions energy: -324.456 where: short stacking energy: -148.318 Base-Backbone interact. energy: -0.392 local terms energy: -149.885467 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -472.331476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.331476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.692643 (E_RNA) where: Base-Base interactions energy: -316.667 where: short stacking energy: -139.245 Base-Backbone interact. energy: -0.376 local terms energy: -155.648763 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -468.080751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.080751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.119689 (E_RNA) where: Base-Base interactions energy: -319.633 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.020 local terms energy: -148.466824 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -41.487 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: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -447.861161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.861161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.144306 (E_RNA) where: Base-Base interactions energy: -300.884 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.183 local terms energy: -147.077502 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -40.897 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: 330 Temperature: 1.100000 Total energy: -434.418073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.418073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.705715 (E_RNA) where: Base-Base interactions energy: -302.869 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.141 local terms energy: -131.696505 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -32.329 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: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -429.286523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.286523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.640279 (E_RNA) where: Base-Base interactions energy: -281.251 where: short stacking energy: -129.064 Base-Backbone interact. energy: -0.362 local terms energy: -148.027476 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -415.082308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.082308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.662663 (E_RNA) where: Base-Base interactions energy: -287.319 where: short stacking energy: -119.671 Base-Backbone interact. energy: -0.645 local terms energy: -127.698913 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -36.180 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: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -397.056891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.056891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.263430 (E_RNA) where: Base-Base interactions energy: -276.152 where: short stacking energy: -119.668 Base-Backbone interact. energy: -1.215 local terms energy: -119.896462 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -29.612 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: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -411.711044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.711044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.985150 (E_RNA) where: Base-Base interactions energy: -280.398 where: short stacking energy: -133.447 Base-Backbone interact. energy: -0.176 local terms energy: -131.411594 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -358.871042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.871042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.411598 (E_RNA) where: Base-Base interactions energy: -243.097 where: short stacking energy: -107.208 Base-Backbone interact. energy: -0.692 local terms energy: -115.621826 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -29.001 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: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -483.488104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.488104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.710459 (E_RNA) where: Base-Base interactions energy: -323.533 where: short stacking energy: -151.191 Base-Backbone interact. energy: -1.429 local terms energy: -158.748391 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -44.539 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: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -474.061705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.061705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.223242 (E_RNA) where: Base-Base interactions energy: -326.000 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.012 local terms energy: -148.211292 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -470.812833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.812833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.202366 (E_RNA) where: Base-Base interactions energy: -314.084 where: short stacking energy: -148.333 Base-Backbone interact. energy: -0.009 local terms energy: -157.109162 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -443.165238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.165238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.605987 (E_RNA) where: Base-Base interactions energy: -302.880 where: short stacking energy: -122.703 Base-Backbone interact. energy: -0.323 local terms energy: -140.402524 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -32.973 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -443.985767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.985767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.243844 (E_RNA) where: Base-Base interactions energy: -306.931 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.065 local terms energy: -137.247996 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -39.930 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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -426.898840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.898840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.028526 (E_RNA) where: Base-Base interactions energy: -290.421 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.093 local terms energy: -136.513723 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -420.818643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.818643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.042383 (E_RNA) where: Base-Base interactions energy: -292.890 where: short stacking energy: -123.857 Base-Backbone interact. energy: 0.332 local terms energy: -128.483876 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -35.936 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: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -411.647924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.647924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.689190 (E_RNA) where: Base-Base interactions energy: -283.821 where: short stacking energy: -124.257 Base-Backbone interact. energy: 2.365 local terms energy: -130.233200 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -390.628331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.628331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.167107 (E_RNA) where: Base-Base interactions energy: -267.664 where: short stacking energy: -124.256 Base-Backbone interact. energy: -1.109 local terms energy: -122.393951 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -373.913634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.913634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.415200 (E_RNA) where: Base-Base interactions energy: -251.193 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.584 local terms energy: -122.638410 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -29.956 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: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -477.109721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.109721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.419499 (E_RNA) where: Base-Base interactions energy: -324.296 where: short stacking energy: -161.765 Base-Backbone interact. energy: 2.795 local terms energy: -155.917986 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -46.564 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -461.938393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.938393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.232390 (E_RNA) where: Base-Base interactions energy: -307.924 where: short stacking energy: -141.144 Base-Backbone interact. energy: -0.031 local terms energy: -154.277326 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -449.316863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.316863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.507878 (E_RNA) where: Base-Base interactions energy: -310.210 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.078 local terms energy: -139.220039 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -433.245675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.245675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.460925 (E_RNA) where: Base-Base interactions energy: -297.033 where: short stacking energy: -131.836 Base-Backbone interact. energy: -0.664 local terms energy: -135.763266 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -426.185230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.185230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.257726 (E_RNA) where: Base-Base interactions energy: -285.313 where: short stacking energy: -124.046 Base-Backbone interact. energy: -0.521 local terms energy: -140.423693 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -417.053266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.053266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.205037 (E_RNA) where: Base-Base interactions energy: -275.642 where: short stacking energy: -119.009 Base-Backbone interact. energy: -0.244 local terms energy: -141.318649 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -423.144616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.144616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.739899 (E_RNA) where: Base-Base interactions energy: -280.248 where: short stacking energy: -123.686 Base-Backbone interact. energy: 0.027 local terms energy: -143.518816 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -35.649 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: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -406.898758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.898758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.271517 (E_RNA) where: Base-Base interactions energy: -272.961 where: short stacking energy: -117.910 Base-Backbone interact. energy: -0.166 local terms energy: -134.144588 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -32.937 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -400.097617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.097617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.468987 (E_RNA) where: Base-Base interactions energy: -269.087 where: short stacking energy: -115.814 Base-Backbone interact. energy: -0.494 local terms energy: -130.887696 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -33.157 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: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -371.916867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.916867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.213703 (E_RNA) where: Base-Base interactions energy: -255.707 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.166 local terms energy: -116.340607 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -34.104 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: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -476.695681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.695681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.918073 (E_RNA) where: Base-Base interactions energy: -313.373 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.618 local terms energy: -162.926245 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -46.332 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -458.810069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.810069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.904086 (E_RNA) where: Base-Base interactions energy: -313.462 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.791 local terms energy: -144.650838 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -39.299 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -447.254072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.254072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.303048 (E_RNA) where: Base-Base interactions energy: -304.420 where: short stacking energy: -144.468 Base-Backbone interact. energy: 0.437 local terms energy: -143.319790 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -39.755 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: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -446.045309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.045309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.981368 (E_RNA) where: Base-Base interactions energy: -290.269 where: short stacking energy: -132.966 Base-Backbone interact. energy: -0.513 local terms energy: -156.199389 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -41.389 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: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -443.062783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.062783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.355075 (E_RNA) where: Base-Base interactions energy: -300.981 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.283 local terms energy: -142.090918 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -410.283788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.283788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.551095 (E_RNA) where: Base-Base interactions energy: -278.916 where: short stacking energy: -120.360 Base-Backbone interact. energy: 0.091 local terms energy: -131.726759 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -30.059 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: 333 Temperature: 1.200000 Total energy: -410.422796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.422796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.620502 (E_RNA) where: Base-Base interactions energy: -291.461 where: short stacking energy: -135.431 Base-Backbone interact. energy: -1.474 local terms energy: -117.685238 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -9.744 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.086 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: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -397.281736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.281736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.535265 (E_RNA) where: Base-Base interactions energy: -278.603 where: short stacking energy: -114.372 Base-Backbone interact. energy: -1.734 local terms energy: -117.197837 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -401.349071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.349071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.953595 (E_RNA) where: Base-Base interactions energy: -272.526 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.298 local terms energy: -129.129158 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -34.965 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -368.712938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.712938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.022502 (E_RNA) where: Base-Base interactions energy: -265.646 where: short stacking energy: -108.036 Base-Backbone interact. energy: -0.116 local terms energy: -103.260374 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -29.493 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -485.307373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.307373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.341876 (E_RNA) where: Base-Base interactions energy: -326.828 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.847 local terms energy: -157.666409 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -45.191 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: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -450.019745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.019745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.106944 (E_RNA) where: Base-Base interactions energy: -299.640 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.378 local terms energy: -150.088847 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -453.729333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.729333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.049135 (E_RNA) where: Base-Base interactions energy: -295.436 where: short stacking energy: -134.192 Base-Backbone interact. energy: -0.516 local terms energy: -158.096606 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -455.312178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.312178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.498216 (E_RNA) where: Base-Base interactions energy: -309.066 where: short stacking energy: -143.523 Base-Backbone interact. energy: 1.082 local terms energy: -147.513759 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -43.820 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: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -406.309208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.309208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.491681 (E_RNA) where: Base-Base interactions energy: -275.798 where: short stacking energy: -126.186 Base-Backbone interact. energy: -0.822 local terms energy: -129.871544 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -37.095 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -419.112867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.112867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.200707 (E_RNA) where: Base-Base interactions energy: -292.394 where: short stacking energy: -123.177 Base-Backbone interact. energy: -0.237 local terms energy: -126.570120 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -34.184 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -420.470676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.470676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.091292 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.020 local terms energy: -141.818441 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -399.800128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.800128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.156977 (E_RNA) where: Base-Base interactions energy: -281.627 where: short stacking energy: -123.792 Base-Backbone interact. energy: -0.191 local terms energy: -118.338952 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -32.974 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -398.462023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.462023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.797488 (E_RNA) where: Base-Base interactions energy: -276.832 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.129 local terms energy: -121.836355 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -31.530 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: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -355.496794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.496794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.662473 (E_RNA) where: Base-Base interactions energy: -241.240 where: short stacking energy: -98.549 Base-Backbone interact. energy: 0.262 local terms energy: -114.683972 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -27.684 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: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -480.929049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.929049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.055163 (E_RNA) where: Base-Base interactions energy: -320.187 where: short stacking energy: -149.594 Base-Backbone interact. energy: -0.602 local terms energy: -160.266523 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -456.127139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.127139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.164729 (E_RNA) where: Base-Base interactions energy: -307.226 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.014 local terms energy: -148.925286 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -42.529 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: 335 Temperature: 1.000000 Total energy: -450.134512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.134512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.375837 (E_RNA) where: Base-Base interactions energy: -302.603 where: short stacking energy: -129.682 Base-Backbone interact. energy: -1.473 local terms energy: -146.299518 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -39.838 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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -455.450238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.450238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.149740 (E_RNA) where: Base-Base interactions energy: -310.986 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.789 local terms energy: -144.374642 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -44.399 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: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -439.038761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.038761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.111949 (E_RNA) where: Base-Base interactions energy: -297.529 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.138 local terms energy: -141.444474 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -36.858 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: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -416.001948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.001948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.665033 (E_RNA) where: Base-Base interactions energy: -294.446 where: short stacking energy: -124.306 Base-Backbone interact. energy: -0.562 local terms energy: -121.656990 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -39.347 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -408.215366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.215366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.328082 (E_RNA) where: Base-Base interactions energy: -275.916 where: short stacking energy: -124.387 Base-Backbone interact. energy: -0.122 local terms energy: -132.289614 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -38.198 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -397.418504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.418504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.559391 (E_RNA) where: Base-Base interactions energy: -270.999 where: short stacking energy: -111.580 Base-Backbone interact. energy: -0.087 local terms energy: -126.473791 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -35.853 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: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -393.691338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.691338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.164558 (E_RNA) where: Base-Base interactions energy: -267.510 where: short stacking energy: -114.280 Base-Backbone interact. energy: -0.598 local terms energy: -126.056342 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -35.504 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: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -353.342346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.342346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.610808 (E_RNA) where: Base-Base interactions energy: -250.999 where: short stacking energy: -109.508 Base-Backbone interact. energy: 0.160 local terms energy: -102.772363 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -30.096 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: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -481.078046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.078046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.073593 (E_RNA) where: Base-Base interactions energy: -332.124 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.128 local terms energy: -149.821884 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -468.819730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.819730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.079719 (E_RNA) where: Base-Base interactions energy: -312.148 where: short stacking energy: -142.929 Base-Backbone interact. energy: -0.013 local terms energy: -156.919464 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -43.996 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: 336 Temperature: 1.000000 Total energy: -467.164529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.164529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.290841 (E_RNA) where: Base-Base interactions energy: -317.653 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.268 local terms energy: -149.369549 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -446.613397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.613397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.761800 (E_RNA) where: Base-Base interactions energy: -298.564 where: short stacking energy: -130.909 Base-Backbone interact. energy: -0.392 local terms energy: -147.805632 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -39.960 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: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -432.050077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.050077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.173483 (E_RNA) where: Base-Base interactions energy: -291.032 where: short stacking energy: -132.951 Base-Backbone interact. energy: 0.268 local terms energy: -141.409668 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -430.396051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.396051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.796004 (E_RNA) where: Base-Base interactions energy: -297.866 where: short stacking energy: -126.660 Base-Backbone interact. energy: -0.594 local terms energy: -132.336053 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -40.571 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -422.843401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.843401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.210299 (E_RNA) where: Base-Base interactions energy: -291.409 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.145 local terms energy: -131.656278 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -38.653 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: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -413.018680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.018680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.216865 (E_RNA) where: Base-Base interactions energy: -288.761 where: short stacking energy: -125.605 Base-Backbone interact. energy: -0.012 local terms energy: -124.444578 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -35.793 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -400.899150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.899150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.514148 (E_RNA) where: Base-Base interactions energy: -266.431 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.271 local terms energy: -134.811575 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -30.437 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: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -359.172597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.172597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.324001 (E_RNA) where: Base-Base interactions energy: -236.127 where: short stacking energy: -98.162 Base-Backbone interact. energy: -0.988 local terms energy: -122.208229 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -22.478 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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -471.786228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.786228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.942541 (E_RNA) where: Base-Base interactions energy: -317.378 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.485 local terms energy: -154.079354 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -479.968622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.968622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.075900 (E_RNA) where: Base-Base interactions energy: -323.903 where: short stacking energy: -142.583 Base-Backbone interact. energy: 0.702 local terms energy: -156.874793 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -445.924370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.924370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.028925 (E_RNA) where: Base-Base interactions energy: -300.976 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.032 local terms energy: -145.021246 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -40.493 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -451.653993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.653993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.994313 (E_RNA) where: Base-Base interactions energy: -299.282 where: short stacking energy: -132.859 Base-Backbone interact. energy: -0.515 local terms energy: -152.197487 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -45.690 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: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -427.233760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.233760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.250413 (E_RNA) where: Base-Base interactions energy: -287.708 where: short stacking energy: -118.700 Base-Backbone interact. energy: -0.238 local terms energy: -139.304076 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.017 (S_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: 337 Temperature: 1.150000 Total energy: -429.992705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.992705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.113673 (E_RNA) where: Base-Base interactions energy: -294.369 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.384 local terms energy: -135.361155 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -37.099 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: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -388.561425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.561425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.878382 (E_RNA) where: Base-Base interactions energy: -257.811 where: short stacking energy: -105.170 Base-Backbone interact. energy: 0.068 local terms energy: -131.135362 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -381.516314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.516314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.541857 (E_RNA) where: Base-Base interactions energy: -258.785 where: short stacking energy: -108.430 Base-Backbone interact. energy: -0.600 local terms energy: -122.156845 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -29.083 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -399.349316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.349316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.456274 (E_RNA) where: Base-Base interactions energy: -274.272 where: short stacking energy: -119.008 Base-Backbone interact. energy: 0.727 local terms energy: -125.911443 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -31.371 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: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -373.210166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.210166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.706625 (E_RNA) where: Base-Base interactions energy: -246.624 where: short stacking energy: -107.483 Base-Backbone interact. energy: -0.568 local terms energy: -126.514078 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -31.206 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: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -487.690793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.690793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.844534 (E_RNA) where: Base-Base interactions energy: -326.758 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.002 local terms energy: -161.085053 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -467.720121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.720121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.876580 (E_RNA) where: Base-Base interactions energy: -314.865 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.044 local terms energy: -152.967858 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -43.401 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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -460.114026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.114026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.490210 (E_RNA) where: Base-Base interactions energy: -308.685 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.284 local terms energy: -151.521157 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -43.225 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -451.055358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.055358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.278407 (E_RNA) where: Base-Base interactions energy: -310.270 where: short stacking energy: -141.843 Base-Backbone interact. energy: 0.494 local terms energy: -141.501849 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -442.098557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.098557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.603688 (E_RNA) where: Base-Base interactions energy: -305.735 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.456 local terms energy: -136.412813 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -41.104 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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -418.172018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.172018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.412144 (E_RNA) where: Base-Base interactions energy: -289.074 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.428 local terms energy: -128.910188 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -35.867 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -406.902573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.902573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.189014 (E_RNA) where: Base-Base interactions energy: -269.693 where: short stacking energy: -120.204 Base-Backbone interact. energy: -0.021 local terms energy: -137.474086 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -35.057 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: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -372.463722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.463722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.818246 (E_RNA) where: Base-Base interactions energy: -256.047 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.666 local terms energy: -116.105680 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -26.430 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: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -385.410597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.410597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.716923 (E_RNA) where: Base-Base interactions energy: -262.846 where: short stacking energy: -115.217 Base-Backbone interact. energy: -0.168 local terms energy: -122.702939 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -33.074 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -400.915467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.915467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.270850 (E_RNA) where: Base-Base interactions energy: -271.756 where: short stacking energy: -110.780 Base-Backbone interact. energy: -0.485 local terms energy: -129.029384 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -35.285 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: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -480.738708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.738708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.099522 (E_RNA) where: Base-Base interactions energy: -327.494 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.154 local terms energy: -153.451082 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -475.170840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.170840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.494400 (E_RNA) where: Base-Base interactions energy: -322.530 where: short stacking energy: -149.454 Base-Backbone interact. energy: -0.063 local terms energy: -152.902240 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -465.912363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.912363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.090813 (E_RNA) where: Base-Base interactions energy: -312.759 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.103 local terms energy: -153.229377 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -447.288164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.288164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.652590 (E_RNA) where: Base-Base interactions energy: -307.544 where: short stacking energy: -135.502 Base-Backbone interact. energy: -0.107 local terms energy: -140.001133 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -441.644903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.644903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.761820 (E_RNA) where: Base-Base interactions energy: -293.737 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.292 local terms energy: -147.732251 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -416.623049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.623049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.734075 (E_RNA) where: Base-Base interactions energy: -280.207 where: short stacking energy: -112.050 Base-Backbone interact. energy: -0.375 local terms energy: -136.151935 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -438.487854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.487854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.639514 (E_RNA) where: Base-Base interactions energy: -301.773 where: short stacking energy: -136.355 Base-Backbone interact. energy: -0.046 local terms energy: -136.820051 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -39.082 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -400.177198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.177198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.467684 (E_RNA) where: Base-Base interactions energy: -271.813 where: short stacking energy: -127.425 Base-Backbone interact. energy: -0.307 local terms energy: -130.347039 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 2.290 (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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -374.417746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.417746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.843222 (E_RNA) where: Base-Base interactions energy: -264.199 where: short stacking energy: -118.593 Base-Backbone interact. energy: -0.553 local terms energy: -110.091181 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -381.499902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.499902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.743222 (E_RNA) where: Base-Base interactions energy: -265.838 where: short stacking energy: -111.158 Base-Backbone interact. energy: 0.853 local terms energy: -116.758903 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -34.373 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: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -491.312183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.312183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.837439 (E_RNA) where: Base-Base interactions energy: -331.856 where: short stacking energy: -151.519 Base-Backbone interact. energy: -1.112 local terms energy: -158.869692 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -477.830280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.830280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.009305 (E_RNA) where: Base-Base interactions energy: -320.626 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.536 local terms energy: -156.847320 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -46.531 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: 340 Temperature: 1.000000 Total energy: -460.196393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.196393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.498387 (E_RNA) where: Base-Base interactions energy: -304.561 where: short stacking energy: -140.264 Base-Backbone interact. energy: -0.606 local terms energy: -155.331626 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -40.727 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -440.039333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.039333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.356397 (E_RNA) where: Base-Base interactions energy: -304.585 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.020 local terms energy: -135.752227 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -40.986 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -439.366767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.366767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.745209 (E_RNA) where: Base-Base interactions energy: -296.843 where: short stacking energy: -126.923 Base-Backbone interact. energy: -0.290 local terms energy: -142.612201 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -446.778389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.778389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.904801 (E_RNA) where: Base-Base interactions energy: -305.889 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.023 local terms energy: -140.993388 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -427.029491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.029491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.122814 (E_RNA) where: Base-Base interactions energy: -290.233 where: short stacking energy: -130.157 Base-Backbone interact. energy: -0.196 local terms energy: -136.693856 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -40.123 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: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -414.633686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.633686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.999779 (E_RNA) where: Base-Base interactions energy: -286.431 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.036 local terms energy: -128.532118 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -395.263730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.263730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.486378 (E_RNA) where: Base-Base interactions energy: -279.322 where: short stacking energy: -112.894 Base-Backbone interact. energy: -0.415 local terms energy: -115.749810 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -32.946 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -363.621467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.621467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.856132 (E_RNA) where: Base-Base interactions energy: -255.818 where: short stacking energy: -114.264 Base-Backbone interact. energy: -0.146 local terms energy: -107.892790 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -28.149 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: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -478.719829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.719829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.879058 (E_RNA) where: Base-Base interactions energy: -318.067 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.263 local terms energy: -160.549247 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -467.725061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.725061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.894673 (E_RNA) where: Base-Base interactions energy: -315.451 where: short stacking energy: -137.751 Base-Backbone interact. energy: -0.127 local terms energy: -152.316545 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -40.339 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -455.958272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.958272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.239197 (E_RNA) where: Base-Base interactions energy: -312.220 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.969 local terms energy: -143.049802 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -451.255903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.255903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.588162 (E_RNA) where: Base-Base interactions energy: -301.083 where: short stacking energy: -137.328 Base-Backbone interact. energy: 0.370 local terms energy: -150.875244 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -42.582 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -427.176996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.176996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.323593 (E_RNA) where: Base-Base interactions energy: -286.676 where: short stacking energy: -126.990 Base-Backbone interact. energy: -0.260 local terms energy: -140.387159 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -34.494 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -430.464418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.464418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.785088 (E_RNA) where: Base-Base interactions energy: -288.929 where: short stacking energy: -122.993 Base-Backbone interact. energy: -0.122 local terms energy: -141.733627 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -34.232 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: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -415.641811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.641811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.659610 (E_RNA) where: Base-Base interactions energy: -274.929 where: short stacking energy: -111.694 Base-Backbone interact. energy: -0.584 local terms energy: -140.146460 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -34.720 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: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -424.523346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.523346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.680013 (E_RNA) where: Base-Base interactions energy: -286.335 where: short stacking energy: -123.947 Base-Backbone interact. energy: -0.136 local terms energy: -138.208632 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -33.683 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: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -402.337099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.337099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.470330 (E_RNA) where: Base-Base interactions energy: -275.919 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.477 local terms energy: -126.074683 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -32.956 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: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -371.894493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.894493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.202653 (E_RNA) where: Base-Base interactions energy: -246.079 where: short stacking energy: -105.716 Base-Backbone interact. energy: -0.028 local terms energy: -126.094897 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -31.980 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: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -466.073126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.073126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.405483 (E_RNA) where: Base-Base interactions energy: -306.902 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.061 local terms energy: -159.441854 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -465.424444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.424444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.899354 (E_RNA) where: Base-Base interactions energy: -320.353 where: short stacking energy: -138.244 Base-Backbone interact. energy: 0.012 local terms energy: -145.557561 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -457.921334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.921334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.066292 (E_RNA) where: Base-Base interactions energy: -303.120 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.011 local terms energy: -154.935399 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -42.881 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: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -438.561423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.561423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.673463 (E_RNA) where: Base-Base interactions energy: -295.826 where: short stacking energy: -137.880 Base-Backbone interact. energy: -0.392 local terms energy: -142.454742 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -447.622934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.622934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.906095 (E_RNA) where: Base-Base interactions energy: -298.478 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.112 local terms energy: -149.316171 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -441.692386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.692386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.000293 (E_RNA) where: Base-Base interactions energy: -301.294 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.706 local terms energy: -139.999916 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -41.633 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -419.501061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.501061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.172135 (E_RNA) where: Base-Base interactions energy: -284.592 where: short stacking energy: -128.729 Base-Backbone interact. energy: -0.761 local terms energy: -134.818809 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -36.902 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: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -406.316813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.316813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.759253 (E_RNA) where: Base-Base interactions energy: -294.238 where: short stacking energy: -123.973 Base-Backbone interact. energy: -0.055 local terms energy: -112.465905 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -35.540 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -402.221138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.221138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.615599 (E_RNA) where: Base-Base interactions energy: -273.622 where: short stacking energy: -121.277 Base-Backbone interact. energy: -0.038 local terms energy: -128.955808 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -394.268625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.268625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.935533 (E_RNA) where: Base-Base interactions energy: -274.327 where: short stacking energy: -126.263 Base-Backbone interact. energy: -0.441 local terms energy: -120.168064 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -39.755 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -477.595046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.595046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.888448 (E_RNA) where: Base-Base interactions energy: -314.469 where: short stacking energy: -148.633 Base-Backbone interact. energy: -0.012 local terms energy: -163.407761 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.017 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -480.919548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.919548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.021385 (E_RNA) where: Base-Base interactions energy: -320.718 where: short stacking energy: -147.037 Base-Backbone interact. energy: 0.115 local terms energy: -160.418867 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -42.665 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -458.250858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.250858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.574134 (E_RNA) where: Base-Base interactions energy: -303.916 where: short stacking energy: -139.503 Base-Backbone interact. energy: -0.285 local terms energy: -154.373631 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -449.910193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.910193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.392517 (E_RNA) where: Base-Base interactions energy: -301.560 where: short stacking energy: -141.948 Base-Backbone interact. energy: -1.352 local terms energy: -147.480337 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -42.338 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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -428.761807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.761807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.880398 (E_RNA) where: Base-Base interactions energy: -289.907 where: short stacking energy: -127.499 Base-Backbone interact. energy: -0.050 local terms energy: -138.924319 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -34.787 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -431.154406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.154406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.328161 (E_RNA) where: Base-Base interactions energy: -296.397 where: short stacking energy: -133.313 Base-Backbone interact. energy: -0.703 local terms energy: -134.227315 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -37.505 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: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -418.862299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.862299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.244711 (E_RNA) where: Base-Base interactions energy: -287.746 where: short stacking energy: -127.454 Base-Backbone interact. energy: -0.022 local terms energy: -131.476272 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -405.866808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.866808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.606200 (E_RNA) where: Base-Base interactions energy: -280.368 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.797 local terms energy: -125.440816 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -376.660928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.660928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.767463 (E_RNA) where: Base-Base interactions energy: -247.756 where: short stacking energy: -103.851 Base-Backbone interact. energy: -0.999 local terms energy: -128.012128 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -25.584 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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -383.946357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.946357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.225134 (E_RNA) where: Base-Base interactions energy: -268.137 where: short stacking energy: -118.644 Base-Backbone interact. energy: -0.197 local terms energy: -115.890761 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -36.001 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -467.333116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.333116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.857897 (E_RNA) where: Base-Base interactions energy: -314.658 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.068 local terms energy: -153.132570 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -470.417331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.417331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.767432 (E_RNA) where: Base-Base interactions energy: -319.157 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.007 local terms energy: -151.603244 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -464.340246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.340246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.546914 (E_RNA) where: Base-Base interactions energy: -308.503 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.311 local terms energy: -155.733208 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -467.371335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.371335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.594860 (E_RNA) where: Base-Base interactions energy: -315.138 where: short stacking energy: -149.871 Base-Backbone interact. energy: 1.638 local terms energy: -154.094421 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -43.174 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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -436.149262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.149262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.465533 (E_RNA) where: Base-Base interactions energy: -310.289 where: short stacking energy: -130.668 Base-Backbone interact. energy: -0.386 local terms energy: -125.790487 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -413.750262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.750262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.168411 (E_RNA) where: Base-Base interactions energy: -278.344 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.748 local terms energy: -135.077098 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -34.490 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: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -405.159579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.159579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.363049 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -117.665 Base-Backbone interact. energy: -0.915 local terms energy: -138.564395 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -415.858901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.858901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.383142 (E_RNA) where: Base-Base interactions energy: -279.457 where: short stacking energy: -120.670 Base-Backbone interact. energy: -0.784 local terms energy: -136.142174 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -346.420492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.420492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.854269 (E_RNA) where: Base-Base interactions energy: -229.406 where: short stacking energy: -89.170 Base-Backbone interact. energy: -0.189 local terms energy: -117.259069 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -19.978 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -394.423774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.423774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.827158 (E_RNA) where: Base-Base interactions energy: -283.430 where: short stacking energy: -123.112 Base-Backbone interact. energy: -0.075 local terms energy: -111.322262 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -34.718 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -483.345600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.345600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.348180 (E_RNA) where: Base-Base interactions energy: -337.625 where: short stacking energy: -154.434 Base-Backbone interact. energy: 0.132 local terms energy: -145.855848 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -473.796832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.796832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.940068 (E_RNA) where: Base-Base interactions energy: -313.794 where: short stacking energy: -142.245 Base-Backbone interact. energy: -0.023 local terms energy: -160.123342 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -41.475 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -463.209357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.209357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.451921 (E_RNA) where: Base-Base interactions energy: -313.315 where: short stacking energy: -149.615 Base-Backbone interact. energy: -1.496 local terms energy: -148.641366 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -442.558560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.558560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.922140 (E_RNA) where: Base-Base interactions energy: -307.763 where: short stacking energy: -139.272 Base-Backbone interact. energy: -0.558 local terms energy: -134.600852 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -442.728408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.728408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.061328 (E_RNA) where: Base-Base interactions energy: -301.607 where: short stacking energy: -134.621 Base-Backbone interact. energy: -0.009 local terms energy: -141.445628 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -44.542 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: 345 Temperature: 1.150000 Total energy: -420.531548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.531548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.086662 (E_RNA) where: Base-Base interactions energy: -291.186 where: short stacking energy: -126.879 Base-Backbone interact. energy: 0.374 local terms energy: -130.274862 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -414.457973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.457973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.660428 (E_RNA) where: Base-Base interactions energy: -285.205 where: short stacking energy: -114.141 Base-Backbone interact. energy: -0.078 local terms energy: -129.377546 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -31.733 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: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -410.963072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.963072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.312824 (E_RNA) where: Base-Base interactions energy: -275.545 where: short stacking energy: -119.308 Base-Backbone interact. energy: -0.033 local terms energy: -135.734080 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -38.260 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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -357.922478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.922478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.062326 (E_RNA) where: Base-Base interactions energy: -249.159 where: short stacking energy: -104.606 Base-Backbone interact. energy: -0.163 local terms energy: -108.741124 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -27.397 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: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -378.064446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.064446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.386533 (E_RNA) where: Base-Base interactions energy: -263.540 where: short stacking energy: -116.574 Base-Backbone interact. energy: 0.856 local terms energy: -115.702579 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -28.281 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -479.519240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.519240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.634018 (E_RNA) where: Base-Base interactions energy: -318.249 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.450 local terms energy: -160.935193 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -480.851339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.851339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.152514 (E_RNA) where: Base-Base interactions energy: -328.875 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.162 local terms energy: -152.116144 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -450.235593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.235593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.695957 (E_RNA) where: Base-Base interactions energy: -299.331 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.229 local terms energy: -151.135928 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -450.894933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.894933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.977889 (E_RNA) where: Base-Base interactions energy: -307.642 where: short stacking energy: -137.431 Base-Backbone interact. energy: -0.068 local terms energy: -143.267753 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -40.021 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -435.782542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.782542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.972027 (E_RNA) where: Base-Base interactions energy: -289.837 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.261 local terms energy: -145.874033 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -39.579 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: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -435.126687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.126687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.240986 (E_RNA) where: Base-Base interactions energy: -293.538 where: short stacking energy: -128.590 Base-Backbone interact. energy: -0.174 local terms energy: -141.528204 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -39.235 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -414.936486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.936486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.126203 (E_RNA) where: Base-Base interactions energy: -284.481 where: short stacking energy: -130.337 Base-Backbone interact. energy: -0.274 local terms energy: -130.371073 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -35.507 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: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -404.180711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.180711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.523795 (E_RNA) where: Base-Base interactions energy: -279.255 where: short stacking energy: -123.817 Base-Backbone interact. energy: -0.599 local terms energy: -124.669654 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -33.984 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: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -362.296297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.296297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.520461 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -107.676 Base-Backbone interact. energy: -0.008 local terms energy: -118.310445 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -33.449 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: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -381.319904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.319904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.053935 (E_RNA) where: Base-Base interactions energy: -249.221 where: short stacking energy: -102.771 Base-Backbone interact. energy: -0.041 local terms energy: -132.792205 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -34.147 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -474.495812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.495812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.855289 (E_RNA) where: Base-Base interactions energy: -313.177 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.013 local terms energy: -161.665271 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -48.420 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: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -479.544858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.544858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.704239 (E_RNA) where: Base-Base interactions energy: -330.025 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.034 local terms energy: -149.645712 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -460.606538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.606538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.011900 (E_RNA) where: Base-Base interactions energy: -307.144 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.172 local terms energy: -153.696129 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -465.836931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.836931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.975472 (E_RNA) where: Base-Base interactions energy: -311.383 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.220 local terms energy: -154.372664 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -430.927463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.927463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.401813 (E_RNA) where: Base-Base interactions energy: -300.046 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.687 local terms energy: -130.668779 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -433.845334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.845334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.953043 (E_RNA) where: Base-Base interactions energy: -294.467 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.001 local terms energy: -139.484354 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -41.265 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: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -435.732320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.732320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.875918 (E_RNA) where: Base-Base interactions energy: -301.638 where: short stacking energy: -139.868 Base-Backbone interact. energy: -1.063 local terms energy: -133.174867 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -37.446 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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -386.973560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.973560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.445536 (E_RNA) where: Base-Base interactions energy: -257.340 where: short stacking energy: -112.439 Base-Backbone interact. energy: -0.316 local terms energy: -129.789549 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -29.557 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: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -389.092523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.092523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.591394 (E_RNA) where: Base-Base interactions energy: -265.179 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.127 local terms energy: -124.285400 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -378.510495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.510495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.077901 (E_RNA) where: Base-Base interactions energy: -245.629 where: short stacking energy: -110.751 Base-Backbone interact. energy: -0.606 local terms energy: -132.842376 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -37.827 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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -477.390969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.390969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.831745 (E_RNA) where: Base-Base interactions energy: -319.403 where: short stacking energy: -144.869 Base-Backbone interact. energy: -0.014 local terms energy: -158.414476 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -44.382 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -473.145310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.145310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.557978 (E_RNA) where: Base-Base interactions energy: -312.539 where: short stacking energy: -146.804 Base-Backbone interact. energy: -1.867 local terms energy: -159.151755 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -47.911 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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -448.244309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.244309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.262404 (E_RNA) where: Base-Base interactions energy: -301.999 where: short stacking energy: -137.739 Base-Backbone interact. energy: -0.200 local terms energy: -146.063688 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -39.302 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: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -450.323521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.323521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.349519 (E_RNA) where: Base-Base interactions energy: -302.189 where: short stacking energy: -140.144 Base-Backbone interact. energy: -0.170 local terms energy: -147.990054 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -41.548 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -455.984822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.984822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.082639 (E_RNA) where: Base-Base interactions energy: -313.057 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.147 local terms energy: -142.878900 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -39.716 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -428.409885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.409885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.476078 (E_RNA) where: Base-Base interactions energy: -293.432 where: short stacking energy: -128.498 Base-Backbone interact. energy: -0.139 local terms energy: -134.905362 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -33.613 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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -413.017169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.017169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.163432 (E_RNA) where: Base-Base interactions energy: -280.028 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.274 local terms energy: -132.860571 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -35.430 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: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -395.288313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.288313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.493575 (E_RNA) where: Base-Base interactions energy: -276.053 where: short stacking energy: -122.211 Base-Backbone interact. energy: 0.873 local terms energy: -120.313723 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -27.477 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: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -366.659785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.659785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.094895 (E_RNA) where: Base-Base interactions energy: -247.819 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.072 local terms energy: -119.203954 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -374.538294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.538294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.646462 (E_RNA) where: Base-Base interactions energy: -255.478 where: short stacking energy: -103.772 Base-Backbone interact. energy: -0.328 local terms energy: -118.841393 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -27.861 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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -490.777072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.777072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.828785 (E_RNA) where: Base-Base interactions energy: -325.917 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.045 local terms energy: -164.866930 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -473.903716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.903716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.244891 (E_RNA) where: Base-Base interactions energy: -324.121 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.002 local terms energy: -150.121216 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -43.816 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -473.637959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.637959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.983846 (E_RNA) where: Base-Base interactions energy: -323.789 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.087 local terms energy: -150.108211 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -42.438 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -452.133910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.133910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.205664 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.136 local terms energy: -133.961573 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -40.031 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -435.951620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.951620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.222569 (E_RNA) where: Base-Base interactions energy: -298.373 where: short stacking energy: -124.892 Base-Backbone interact. energy: -0.292 local terms energy: -137.557840 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -38.886 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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -424.288076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.288076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.407180 (E_RNA) where: Base-Base interactions energy: -274.187 where: short stacking energy: -120.672 Base-Backbone interact. energy: 2.019 local terms energy: -152.238896 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -38.117 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -415.056429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.056429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.365742 (E_RNA) where: Base-Base interactions energy: -280.130 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.557 local terms energy: -134.678157 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -39.056 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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -412.287097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.287097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.605093 (E_RNA) where: Base-Base interactions energy: -274.464 where: short stacking energy: -114.260 Base-Backbone interact. energy: -0.144 local terms energy: -137.997537 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -34.396 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: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -366.562249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.562249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.811919 (E_RNA) where: Base-Base interactions energy: -253.197 where: short stacking energy: -113.381 Base-Backbone interact. energy: -0.295 local terms energy: -113.320032 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -32.733 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -373.608579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.608579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.747260 (E_RNA) where: Base-Base interactions energy: -260.118 where: short stacking energy: -115.148 Base-Backbone interact. energy: -0.257 local terms energy: -113.372940 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -30.514 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: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -468.128058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.128058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.205645 (E_RNA) where: Base-Base interactions energy: -317.532 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.157 local terms energy: -150.515975 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -467.415056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.415056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.551786 (E_RNA) where: Base-Base interactions energy: -311.950 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.297 local terms energy: -155.304495 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -450.612595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.612595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.312152 (E_RNA) where: Base-Base interactions energy: -304.062 where: short stacking energy: -130.188 Base-Backbone interact. energy: -0.126 local terms energy: -147.124291 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -33.422 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: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -459.431806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.431806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.512813 (E_RNA) where: Base-Base interactions energy: -313.793 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.127 local terms energy: -145.592933 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -42.200 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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -430.896642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.896642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.241918 (E_RNA) where: Base-Base interactions energy: -291.829 where: short stacking energy: -135.597 Base-Backbone interact. energy: -0.551 local terms energy: -138.861315 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -427.076820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.076820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.566334 (E_RNA) where: Base-Base interactions energy: -291.425 where: short stacking energy: -130.273 Base-Backbone interact. energy: 1.566 local terms energy: -137.707183 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -36.574 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: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -411.402902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.402902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.749310 (E_RNA) where: Base-Base interactions energy: -283.824 where: short stacking energy: -125.470 Base-Backbone interact. energy: -0.223 local terms energy: -127.701681 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -389.040522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.040522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.714467 (E_RNA) where: Base-Base interactions energy: -266.016 where: short stacking energy: -108.410 Base-Backbone interact. energy: -0.853 local terms energy: -122.845357 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -28.563 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: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -405.034540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.034540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.676842 (E_RNA) where: Base-Base interactions energy: -272.426 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.135 local terms energy: -133.116268 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -37.379 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: 350 Temperature: 1.350000 Total energy: -365.955006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.955006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.199442 (E_RNA) where: Base-Base interactions energy: -257.522 where: short stacking energy: -107.261 Base-Backbone interact. energy: -0.433 local terms energy: -108.244044 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -27.798 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: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -471.483809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.483809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.552942 (E_RNA) where: Base-Base interactions energy: -321.613 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.285 local terms energy: -149.654446 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -478.817896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.817896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.975841 (E_RNA) where: Base-Base interactions energy: -323.062 where: short stacking energy: -148.029 Base-Backbone interact. energy: -0.007 local terms energy: -155.907364 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -46.065 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: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -461.998258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.998258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.139151 (E_RNA) where: Base-Base interactions energy: -305.673 where: short stacking energy: -137.796 Base-Backbone interact. energy: -0.132 local terms energy: -156.334179 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.469 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: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -468.492951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.492951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.590143 (E_RNA) where: Base-Base interactions energy: -313.440 where: short stacking energy: -146.885 Base-Backbone interact. energy: -0.522 local terms energy: -154.628102 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -46.671 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: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -430.068316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.068316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.135184 (E_RNA) where: Base-Base interactions energy: -283.564 where: short stacking energy: -123.723 Base-Backbone interact. energy: -0.013 local terms energy: -146.558493 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -40.797 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -419.728066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.728066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.855794 (E_RNA) where: Base-Base interactions energy: -271.266 where: short stacking energy: -122.024 Base-Backbone interact. energy: -0.447 local terms energy: -148.142546 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -37.167 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: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -416.137470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.137470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.207161 (E_RNA) where: Base-Base interactions energy: -280.102 where: short stacking energy: -123.123 Base-Backbone interact. energy: -0.187 local terms energy: -135.918310 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -412.404299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.404299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.863377 (E_RNA) where: Base-Base interactions energy: -274.668 where: short stacking energy: -124.283 Base-Backbone interact. energy: 1.288 local terms energy: -139.483179 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -413.168372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.168372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.413907 (E_RNA) where: Base-Base interactions energy: -277.231 where: short stacking energy: -111.144 Base-Backbone interact. energy: -1.423 local terms energy: -134.759773 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -38.003 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: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -377.270267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.270267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.428073 (E_RNA) where: Base-Base interactions energy: -256.849 where: short stacking energy: -110.498 Base-Backbone interact. energy: -0.038 local terms energy: -120.541613 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -36.718 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: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -477.256287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.256287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.412971 (E_RNA) where: Base-Base interactions energy: -323.771 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.458 local terms energy: -153.184119 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -470.099892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.099892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.523889 (E_RNA) where: Base-Base interactions energy: -314.989 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.003 local terms energy: -155.532173 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -45.944 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -451.695880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.695880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.804235 (E_RNA) where: Base-Base interactions energy: -299.646 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.332 local terms energy: -151.825949 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -39.323 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -458.310228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.310228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.717532 (E_RNA) where: Base-Base interactions energy: -312.284 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.607 local terms energy: -145.825987 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -47.713 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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -436.852592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.852592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.325147 (E_RNA) where: Base-Base interactions energy: -302.920 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.184 local terms energy: -134.221102 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -40.385 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: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -429.536968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.536968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.091619 (E_RNA) where: Base-Base interactions energy: -283.939 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.205 local terms energy: -145.947174 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -422.663006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.663006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.517229 (E_RNA) where: Base-Base interactions energy: -291.888 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.075 local terms energy: -131.553939 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -36.686 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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -410.046120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.046120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.173549 (E_RNA) where: Base-Base interactions energy: -277.745 where: short stacking energy: -121.954 Base-Backbone interact. energy: 0.616 local terms energy: -133.045168 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -383.699746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.699746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.174321 (E_RNA) where: Base-Base interactions energy: -257.872 where: short stacking energy: -106.041 Base-Backbone interact. energy: -0.163 local terms energy: -126.139897 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -30.456 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -403.244191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.244191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.507467 (E_RNA) where: Base-Base interactions energy: -271.138 where: short stacking energy: -114.166 Base-Backbone interact. energy: 1.144 local terms energy: -133.513515 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -35.690 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: 353 Temperature: 0.900000 Total energy: -484.623518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.623518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.623518 (E_RNA) where: Base-Base interactions energy: -331.566 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.012 local terms energy: -153.045724 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -47.204 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: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -472.169737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.169737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.300184 (E_RNA) where: Base-Base interactions energy: -311.537 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.053 local terms energy: -160.710179 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -464.714462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.714462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.788288 (E_RNA) where: Base-Base interactions energy: -315.120 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.686 local terms energy: -148.981915 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -39.500 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: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -440.358236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.358236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.438583 (E_RNA) where: Base-Base interactions energy: -300.537 where: short stacking energy: -127.208 Base-Backbone interact. energy: -0.051 local terms energy: -139.850411 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -32.757 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: 353 Temperature: 1.100000 Total energy: -444.155606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.155606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.187575 (E_RNA) where: Base-Base interactions energy: -309.928 where: short stacking energy: -139.727 Base-Backbone interact. energy: -0.006 local terms energy: -134.253732 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -418.829963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.829963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.357360 (E_RNA) where: Base-Base interactions energy: -287.045 where: short stacking energy: -130.633 Base-Backbone interact. energy: 1.443 local terms energy: -133.756071 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -36.023 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: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -424.816502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.816502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.120008 (E_RNA) where: Base-Base interactions energy: -291.597 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.085 local terms energy: -133.437137 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -381.541462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.541462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.859302 (E_RNA) where: Base-Base interactions energy: -266.004 where: short stacking energy: -112.705 Base-Backbone interact. energy: -0.159 local terms energy: -115.695776 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -31.029 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: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -403.929582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.929582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.204170 (E_RNA) where: Base-Base interactions energy: -272.090 where: short stacking energy: -121.499 Base-Backbone interact. energy: -0.072 local terms energy: -132.041624 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -39.517 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: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -383.032718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.032718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.518065 (E_RNA) where: Base-Base interactions energy: -258.978 where: short stacking energy: -111.577 Base-Backbone interact. energy: -0.149 local terms energy: -124.391056 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -30.434 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -469.713105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.713105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.772946 (E_RNA) where: Base-Base interactions energy: -328.998 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.002 local terms energy: -140.772324 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -474.692704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.692704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.848677 (E_RNA) where: Base-Base interactions energy: -315.027 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.002 local terms energy: -159.819517 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -41.552 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -465.864757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.864757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.137185 (E_RNA) where: Base-Base interactions energy: -316.447 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.408 local terms energy: -149.281674 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -45.662 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -444.771655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.771655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.921098 (E_RNA) where: Base-Base interactions energy: -298.757 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.035 local terms energy: -147.129501 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -39.429 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: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -430.966457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.966457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.069288 (E_RNA) where: Base-Base interactions energy: -295.391 where: short stacking energy: -129.388 Base-Backbone interact. energy: -0.183 local terms energy: -135.495756 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -39.038 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: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -421.048173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.048173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.126418 (E_RNA) where: Base-Base interactions energy: -287.718 where: short stacking energy: -125.123 Base-Backbone interact. energy: -1.121 local terms energy: -132.287716 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -33.010 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -420.969095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.969095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.164939 (E_RNA) where: Base-Base interactions energy: -280.465 where: short stacking energy: -118.786 Base-Backbone interact. energy: 0.292 local terms energy: -140.992075 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -39.363 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -381.226456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.226456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.474460 (E_RNA) where: Base-Base interactions energy: -250.389 where: short stacking energy: -101.193 Base-Backbone interact. energy: -0.221 local terms energy: -130.864263 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -24.369 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -403.772515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.772515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.457718 (E_RNA) where: Base-Base interactions energy: -260.937 where: short stacking energy: -120.904 Base-Backbone interact. energy: -0.661 local terms energy: -142.860198 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -37.052 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -366.024512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.024512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.483485 (E_RNA) where: Base-Base interactions energy: -258.220 where: short stacking energy: -117.871 Base-Backbone interact. energy: 2.413 local terms energy: -110.676583 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -31.963 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: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -468.253056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.253056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.541802 (E_RNA) where: Base-Base interactions energy: -312.949 where: short stacking energy: -145.662 Base-Backbone interact. energy: -0.061 local terms energy: -155.531834 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -38.837 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -465.390988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.390988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.624982 (E_RNA) where: Base-Base interactions energy: -317.190 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.285 local terms energy: -148.150099 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -42.916 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: 355 Temperature: 1.000000 Total energy: -463.871603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.871603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.232098 (E_RNA) where: Base-Base interactions energy: -307.453 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.001 local terms energy: -156.778446 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -42.942 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -433.750726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.750726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.168514 (E_RNA) where: Base-Base interactions energy: -294.411 where: short stacking energy: -123.559 Base-Backbone interact. energy: -1.327 local terms energy: -138.430301 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -37.543 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -431.712342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.712342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.080081 (E_RNA) where: Base-Base interactions energy: -290.336 where: short stacking energy: -131.684 Base-Backbone interact. energy: 0.278 local terms energy: -142.022626 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -422.424041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.424041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.663088 (E_RNA) where: Base-Base interactions energy: -284.298 where: short stacking energy: -118.556 Base-Backbone interact. energy: -1.271 local terms energy: -137.094931 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -37.228 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: 355 Temperature: 1.200000 Total energy: -417.690417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.690417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.889128 (E_RNA) where: Base-Base interactions energy: -276.333 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.034 local terms energy: -141.521639 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -42.311 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: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -419.271760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.271760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.512293 (E_RNA) where: Base-Base interactions energy: -293.202 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.614 local terms energy: -125.696549 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -36.367 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: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -379.116979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.116979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.552754 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -115.461 Base-Backbone interact. energy: -0.970 local terms energy: -115.693485 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -31.386 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -379.021109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.021109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.256517 (E_RNA) where: Base-Base interactions energy: -259.969 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.040 local terms energy: -119.246905 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -29.112 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: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -472.935314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.935314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.054871 (E_RNA) where: Base-Base interactions energy: -323.082 where: short stacking energy: -153.753 Base-Backbone interact. energy: 0.007 local terms energy: -149.980438 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -42.615 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: 356 Temperature: 0.950000 Total energy: -462.989851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.989851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.195667 (E_RNA) where: Base-Base interactions energy: -313.316 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.141 local terms energy: -149.738778 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.235 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -453.069865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.069865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.230278 (E_RNA) where: Base-Base interactions energy: -311.106 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.182 local terms energy: -141.942328 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -459.996901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.996901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.046896 (E_RNA) where: Base-Base interactions energy: -307.828 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.001 local terms energy: -152.217661 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -44.829 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: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -428.826108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.826108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.936436 (E_RNA) where: Base-Base interactions energy: -290.684 where: short stacking energy: -132.028 Base-Backbone interact. energy: -0.313 local terms energy: -137.939867 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -36.996 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: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -421.075950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.075950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.298425 (E_RNA) where: Base-Base interactions energy: -287.083 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.307 local terms energy: -133.908710 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -34.501 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: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -430.934985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.934985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.190680 (E_RNA) where: Base-Base interactions energy: -292.770 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.306 local terms energy: -138.114365 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -38.706 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -415.508706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.508706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.705033 (E_RNA) where: Base-Base interactions energy: -283.626 where: short stacking energy: -122.056 Base-Backbone interact. energy: 0.511 local terms energy: -132.589484 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -35.770 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: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -391.913319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.913319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.073093 (E_RNA) where: Base-Base interactions energy: -271.259 where: short stacking energy: -117.675 Base-Backbone interact. energy: 2.639 local terms energy: -123.453548 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -29.819 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: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -369.496281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.496281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.848270 (E_RNA) where: Base-Base interactions energy: -253.105 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.186 local terms energy: -116.557721 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -28.305 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: 357 Temperature: 0.900000 Total energy: -483.292589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.292589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.336464 (E_RNA) where: Base-Base interactions energy: -331.982 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.172 local terms energy: -151.182314 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -467.819983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.819983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.988739 (E_RNA) where: Base-Base interactions energy: -314.704 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.095 local terms energy: -153.189838 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -445.418592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.418592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.610842 (E_RNA) where: Base-Base interactions energy: -304.393 where: short stacking energy: -131.727 Base-Backbone interact. energy: -0.659 local terms energy: -140.558399 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -41.007 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: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -461.859699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.859699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.904878 (E_RNA) where: Base-Base interactions energy: -318.158 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.059 local terms energy: -143.688094 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -46.557 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: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -439.609728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.609728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.100780 (E_RNA) where: Base-Base interactions energy: -298.682 where: short stacking energy: -135.158 Base-Backbone interact. energy: -0.168 local terms energy: -141.250240 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -39.126 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: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -432.681770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.681770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.878592 (E_RNA) where: Base-Base interactions energy: -300.175 where: short stacking energy: -131.171 Base-Backbone interact. energy: -1.047 local terms energy: -131.656229 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -38.615 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -404.308434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.308434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.631456 (E_RNA) where: Base-Base interactions energy: -280.594 where: short stacking energy: -117.039 Base-Backbone interact. energy: -0.236 local terms energy: -123.801387 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -412.495469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.495469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.774355 (E_RNA) where: Base-Base interactions energy: -280.857 where: short stacking energy: -121.574 Base-Backbone interact. energy: 0.499 local terms energy: -132.416606 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -35.149 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: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -394.178224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.178224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.531757 (E_RNA) where: Base-Base interactions energy: -279.173 where: short stacking energy: -118.387 Base-Backbone interact. energy: -0.166 local terms energy: -115.193243 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -362.770270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.770270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.094419 (E_RNA) where: Base-Base interactions energy: -255.497 where: short stacking energy: -109.475 Base-Backbone interact. energy: 0.765 local terms energy: -108.361876 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -30.361 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: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -486.430592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.430592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.600848 (E_RNA) where: Base-Base interactions energy: -335.155 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.054 local terms energy: -151.391911 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -47.332 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: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -460.296476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.296476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.338230 (E_RNA) where: Base-Base interactions energy: -318.285 where: short stacking energy: -144.612 Base-Backbone interact. energy: 0.236 local terms energy: -142.288965 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -40.663 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -456.204453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.204453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.500560 (E_RNA) where: Base-Base interactions energy: -302.734 where: short stacking energy: -134.586 Base-Backbone interact. energy: -0.358 local terms energy: -153.408623 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -41.810 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -445.750478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.750478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.170989 (E_RNA) where: Base-Base interactions energy: -299.383 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.284 local terms energy: -146.503838 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -432.770688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.770688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.266894 (E_RNA) where: Base-Base interactions energy: -290.868 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.119 local terms energy: -142.279280 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -435.415050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.415050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.488398 (E_RNA) where: Base-Base interactions energy: -306.934 where: short stacking energy: -136.330 Base-Backbone interact. energy: 0.216 local terms energy: -128.769939 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -423.776758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.776758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.158723 (E_RNA) where: Base-Base interactions energy: -283.447 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.117 local terms energy: -140.594361 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -402.893374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.893374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.247808 (E_RNA) where: Base-Base interactions energy: -274.907 where: short stacking energy: -123.477 Base-Backbone interact. energy: 0.553 local terms energy: -128.893790 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -35.058 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: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -348.908668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.908668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.068215 (E_RNA) where: Base-Base interactions energy: -246.042 where: short stacking energy: -102.458 Base-Backbone interact. energy: -0.364 local terms energy: -102.662847 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -21.675 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -373.788714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.788714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.052376 (E_RNA) where: Base-Base interactions energy: -254.265 where: short stacking energy: -99.520 Base-Backbone interact. energy: -0.092 local terms energy: -119.695411 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -31.185 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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -486.027849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.027849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.059375 (E_RNA) where: Base-Base interactions energy: -324.632 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.324 local terms energy: -161.103625 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -479.309107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.309107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.471926 (E_RNA) where: Base-Base interactions energy: -324.151 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.011 local terms energy: -155.310398 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -459.112597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.112597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.317651 (E_RNA) where: Base-Base interactions energy: -306.217 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.860 local terms energy: -152.240908 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -453.103257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.103257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.180208 (E_RNA) where: Base-Base interactions energy: -302.280 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.101 local terms energy: -150.799413 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -439.005850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.005850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.373384 (E_RNA) where: Base-Base interactions energy: -306.199 where: short stacking energy: -141.955 Base-Backbone interact. energy: 0.412 local terms energy: -133.586406 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -427.748991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.748991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.260981 (E_RNA) where: Base-Base interactions energy: -294.867 where: short stacking energy: -127.022 Base-Backbone interact. energy: -0.447 local terms energy: -132.947746 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -39.066 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: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -419.172369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.172369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.418427 (E_RNA) where: Base-Base interactions energy: -289.217 where: short stacking energy: -130.601 Base-Backbone interact. energy: -0.265 local terms energy: -129.936221 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -393.833339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.833339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.969032 (E_RNA) where: Base-Base interactions energy: -275.892 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.152 local terms energy: -117.924533 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -383.900946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.900946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.394472 (E_RNA) where: Base-Base interactions energy: -249.460 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.057 local terms energy: -134.877818 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -28.813 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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -359.898236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.898236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.023901 (E_RNA) where: Base-Base interactions energy: -251.982 where: short stacking energy: -113.057 Base-Backbone interact. energy: -0.101 local terms energy: -107.940533 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -29.925 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: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -478.397982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.397982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.857118 (E_RNA) where: Base-Base interactions energy: -333.796 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.442 local terms energy: -144.619036 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -465.208642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.208642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.264185 (E_RNA) where: Base-Base interactions energy: -324.099 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.027 local terms energy: -141.138392 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -43.353 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: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -461.828981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.828981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.549460 (E_RNA) where: Base-Base interactions energy: -316.150 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.003 local terms energy: -146.396673 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -41.747 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: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -457.204798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.204798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.288638 (E_RNA) where: Base-Base interactions energy: -304.376 where: short stacking energy: -143.065 Base-Backbone interact. energy: -0.009 local terms energy: -152.902944 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -438.627368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.627368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.927156 (E_RNA) where: Base-Base interactions energy: -290.935 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.005 local terms energy: -147.986800 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -441.480619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.480619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.601859 (E_RNA) where: Base-Base interactions energy: -302.751 where: short stacking energy: -131.066 Base-Backbone interact. energy: 1.224 local terms energy: -140.074884 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -40.795 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -426.153811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.153811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.573494 (E_RNA) where: Base-Base interactions energy: -289.119 where: short stacking energy: -126.687 Base-Backbone interact. energy: -0.152 local terms energy: -137.302069 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -35.077 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: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -406.986158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.986158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.437709 (E_RNA) where: Base-Base interactions energy: -282.716 where: short stacking energy: -122.445 Base-Backbone interact. energy: -0.116 local terms energy: -124.605859 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -38.848 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -380.443165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.443165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.715036 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.042 local terms energy: -119.548552 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -34.650 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: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -360.671396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.671396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.978234 (E_RNA) where: Base-Base interactions energy: -250.731 where: short stacking energy: -110.167 Base-Backbone interact. energy: -0.195 local terms energy: -110.051968 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -27.987 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: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -484.708048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.708048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.793954 (E_RNA) where: Base-Base interactions energy: -322.331 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.043 local terms energy: -162.419303 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -464.481702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.481702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.930427 (E_RNA) where: Base-Base interactions energy: -313.859 where: short stacking energy: -138.675 Base-Backbone interact. energy: -0.002 local terms energy: -151.069957 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -41.436 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -465.989848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.989848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.234032 (E_RNA) where: Base-Base interactions energy: -316.176 where: short stacking energy: -149.566 Base-Backbone interact. energy: 1.778 local terms energy: -151.836161 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -463.521525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.521525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.946016 (E_RNA) where: Base-Base interactions energy: -308.615 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.006 local terms energy: -155.325804 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -440.341550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.341550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.657618 (E_RNA) where: Base-Base interactions energy: -297.105 where: short stacking energy: -128.989 Base-Backbone interact. energy: -0.449 local terms energy: -143.104265 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -445.406869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.406869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.651771 (E_RNA) where: Base-Base interactions energy: -307.762 where: short stacking energy: -142.922 Base-Backbone interact. energy: -0.062 local terms energy: -137.828137 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -41.482 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: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -417.691945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.691945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.697257 (E_RNA) where: Base-Base interactions energy: -292.961 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.167 local terms energy: -124.569886 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -405.331922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.331922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.567092 (E_RNA) where: Base-Base interactions energy: -278.387 where: short stacking energy: -125.317 Base-Backbone interact. energy: 1.474 local terms energy: -128.654170 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -36.468 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: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -407.376838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.376838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.729552 (E_RNA) where: Base-Base interactions energy: -283.645 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.177 local terms energy: -123.907387 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -40.963 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: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -349.649340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.649340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.721944 (E_RNA) where: Base-Base interactions energy: -238.129 where: short stacking energy: -99.974 Base-Backbone interact. energy: -0.120 local terms energy: -111.472624 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -23.325 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: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -480.103143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.103143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.301801 (E_RNA) where: Base-Base interactions energy: -323.358 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.104 local terms energy: -156.839970 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -42.307 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: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -479.777842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.777842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.176195 (E_RNA) where: Base-Base interactions energy: -325.665 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.729 local terms energy: -153.782593 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -42.728 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -470.471150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.471150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.570025 (E_RNA) where: Base-Base interactions energy: -322.919 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.161 local terms energy: -147.490044 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -47.270 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: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -454.755653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.755653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.812194 (E_RNA) where: Base-Base interactions energy: -305.935 where: short stacking energy: -132.964 Base-Backbone interact. energy: -1.045 local terms energy: -147.832414 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -432.647520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.647520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.872174 (E_RNA) where: Base-Base interactions energy: -297.452 where: short stacking energy: -133.363 Base-Backbone interact. energy: -0.052 local terms energy: -135.367662 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -426.991543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.991543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.584933 (E_RNA) where: Base-Base interactions energy: -283.836 where: short stacking energy: -125.640 Base-Backbone interact. energy: -0.401 local terms energy: -143.348444 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -35.706 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -411.382676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.382676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.585974 (E_RNA) where: Base-Base interactions energy: -273.674 where: short stacking energy: -115.976 Base-Backbone interact. energy: -0.613 local terms energy: -137.298983 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -34.106 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: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -412.593026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.593026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.242406 (E_RNA) where: Base-Base interactions energy: -278.498 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.449 local terms energy: -134.294606 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -39.055 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: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -411.807391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.807391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.175893 (E_RNA) where: Base-Base interactions energy: -279.806 where: short stacking energy: -116.231 Base-Backbone interact. energy: -0.150 local terms energy: -132.220138 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -32.728 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -377.806698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.806698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.223868 (E_RNA) where: Base-Base interactions energy: -253.012 where: short stacking energy: -114.820 Base-Backbone interact. energy: -0.561 local terms energy: -124.650525 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -35.989 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: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -476.406141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.406141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.406141 (E_RNA) where: Base-Base interactions energy: -332.361 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.128 local terms energy: -143.917261 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -44.094 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: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -468.799722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.799722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.856936 (E_RNA) where: Base-Base interactions energy: -311.594 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.219 local terms energy: -157.043658 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -40.891 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -466.826008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.826008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.958640 (E_RNA) where: Base-Base interactions energy: -310.860 where: short stacking energy: -146.442 Base-Backbone interact. energy: -0.007 local terms energy: -156.091810 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -44.280 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -450.314920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.314920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.433404 (E_RNA) where: Base-Base interactions energy: -303.551 where: short stacking energy: -131.883 Base-Backbone interact. energy: 1.467 local terms energy: -148.349309 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -41.772 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -449.559273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.559273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.317715 (E_RNA) where: Base-Base interactions energy: -299.868 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.816 local terms energy: -149.633998 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -427.278557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.278557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.442092 (E_RNA) where: Base-Base interactions energy: -297.607 where: short stacking energy: -124.505 Base-Backbone interact. energy: -0.090 local terms energy: -129.745276 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -34.947 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -423.074261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.074261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.849848 (E_RNA) where: Base-Base interactions energy: -280.821 where: short stacking energy: -121.077 Base-Backbone interact. energy: -0.519 local terms energy: -142.510552 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -34.430 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -410.906851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.906851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.155460 (E_RNA) where: Base-Base interactions energy: -280.867 where: short stacking energy: -119.714 Base-Backbone interact. energy: 0.001 local terms energy: -130.289415 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -399.121433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.121433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.354663 (E_RNA) where: Base-Base interactions energy: -274.546 where: short stacking energy: -114.909 Base-Backbone interact. energy: 0.529 local terms energy: -125.337660 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -36.396 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: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -373.250490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.250490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.785612 (E_RNA) where: Base-Base interactions energy: -250.920 where: short stacking energy: -114.942 Base-Backbone interact. energy: 0.195 local terms energy: -123.060457 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -29.226 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: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -482.590219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.590219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.920918 (E_RNA) where: Base-Base interactions energy: -322.259 where: short stacking energy: -147.274 Base-Backbone interact. energy: -0.232 local terms energy: -160.429439 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -46.867 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: 364 Temperature: 0.950000 Total energy: -479.228598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.228598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.347068 (E_RNA) where: Base-Base interactions energy: -316.786 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.031 local terms energy: -162.529657 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -457.918115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.918115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.119247 (E_RNA) where: Base-Base interactions energy: -297.773 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.711 local terms energy: -159.634887 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -444.676520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.676520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.874991 (E_RNA) where: Base-Base interactions energy: -302.646 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.012 local terms energy: -142.217569 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -40.520 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -429.150182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.150182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.473204 (E_RNA) where: Base-Base interactions energy: -290.840 where: short stacking energy: -133.701 Base-Backbone interact. energy: 2.051 local terms energy: -140.685120 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -39.079 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: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -411.850998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.850998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.905898 (E_RNA) where: Base-Base interactions energy: -284.888 where: short stacking energy: -128.492 Base-Backbone interact. energy: -0.522 local terms energy: -126.495644 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -31.177 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -409.535998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.535998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.721463 (E_RNA) where: Base-Base interactions energy: -278.113 where: short stacking energy: -126.337 Base-Backbone interact. energy: -0.092 local terms energy: -131.516366 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -36.249 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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -409.080672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.080672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.231935 (E_RNA) where: Base-Base interactions energy: -285.210 where: short stacking energy: -120.287 Base-Backbone interact. energy: 0.580 local terms energy: -124.602478 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -36.383 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: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -386.956663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.956663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.308746 (E_RNA) where: Base-Base interactions energy: -253.626 where: short stacking energy: -105.669 Base-Backbone interact. energy: -0.068 local terms energy: -133.614069 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -28.002 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: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -350.234076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.234076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.670294 (E_RNA) where: Base-Base interactions energy: -237.438 where: short stacking energy: -94.673 Base-Backbone interact. energy: -0.312 local terms energy: -112.920619 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -26.219 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -484.507740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.507740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.637209 (E_RNA) where: Base-Base interactions energy: -322.790 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.491 local terms energy: -161.355415 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -472.643084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.643084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.782951 (E_RNA) where: Base-Base interactions energy: -324.387 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.048 local terms energy: -148.348192 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -39.648 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: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -450.774470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.774470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.827491 (E_RNA) where: Base-Base interactions energy: -308.833 where: short stacking energy: -131.033 Base-Backbone interact. energy: -0.857 local terms energy: -141.137458 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -441.219199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.219199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.487833 (E_RNA) where: Base-Base interactions energy: -293.576 where: short stacking energy: -129.737 Base-Backbone interact. energy: -0.084 local terms energy: -147.827229 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -438.925257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.925257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.096269 (E_RNA) where: Base-Base interactions energy: -295.589 where: short stacking energy: -128.629 Base-Backbone interact. energy: -0.291 local terms energy: -143.215911 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -407.312633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.312633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.175637 (E_RNA) where: Base-Base interactions energy: -283.638 where: short stacking energy: -122.226 Base-Backbone interact. energy: -0.173 local terms energy: -124.364778 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -37.454 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: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -433.129189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.129189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.301393 (E_RNA) where: Base-Base interactions energy: -298.737 where: short stacking energy: -132.735 Base-Backbone interact. energy: -0.154 local terms energy: -134.411102 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -402.754627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.754627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.237631 (E_RNA) where: Base-Base interactions energy: -282.760 where: short stacking energy: -129.607 Base-Backbone interact. energy: -0.109 local terms energy: -120.368763 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -34.622 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: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -397.866633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.866633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.435686 (E_RNA) where: Base-Base interactions energy: -256.618 where: short stacking energy: -124.222 Base-Backbone interact. energy: -0.055 local terms energy: -141.763484 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -37.867 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: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -362.282832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.282832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.501866 (E_RNA) where: Base-Base interactions energy: -251.857 where: short stacking energy: -112.333 Base-Backbone interact. energy: -0.750 local terms energy: -109.895474 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -29.257 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -483.421604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.421604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.500548 (E_RNA) where: Base-Base interactions energy: -327.541 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.049 local terms energy: -155.910858 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.248 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -483.246066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.246066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948041 (E_RNA) where: Base-Base interactions energy: -330.340 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.023 local terms energy: -153.584568 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -44.490 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -470.608796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.608796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.977490 (E_RNA) where: Base-Base interactions energy: -320.290 where: short stacking energy: -133.183 Base-Backbone interact. energy: -0.308 local terms energy: -150.378797 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -41.659 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -452.050216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.050216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.325793 (E_RNA) where: Base-Base interactions energy: -303.661 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.531 local terms energy: -148.133719 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -40.590 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -433.127280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.127280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.386029 (E_RNA) where: Base-Base interactions energy: -277.207 where: short stacking energy: -126.056 Base-Backbone interact. energy: -0.012 local terms energy: -156.167269 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -422.517698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.517698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.661507 (E_RNA) where: Base-Base interactions energy: -287.453 where: short stacking energy: -117.411 Base-Backbone interact. energy: -1.096 local terms energy: -134.112242 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -36.906 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -418.439272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.439272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.611244 (E_RNA) where: Base-Base interactions energy: -294.776 where: short stacking energy: -137.395 Base-Backbone interact. energy: 1.666 local terms energy: -125.501982 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -381.860023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.860023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.986670 (E_RNA) where: Base-Base interactions energy: -261.697 where: short stacking energy: -107.894 Base-Backbone interact. energy: 0.314 local terms energy: -120.603835 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -26.743 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -385.748885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.748885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.795017 (E_RNA) where: Base-Base interactions energy: -259.199 where: short stacking energy: -118.228 Base-Backbone interact. energy: 0.067 local terms energy: -127.663633 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -389.251788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.251788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.570868 (E_RNA) where: Base-Base interactions energy: -263.587 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.033 local terms energy: -125.950793 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -477.546457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.546457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.585653 (E_RNA) where: Base-Base interactions energy: -318.034 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.037 local terms energy: -159.514358 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -45.421 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -470.329694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.329694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.384647 (E_RNA) where: Base-Base interactions energy: -322.095 where: short stacking energy: -137.260 Base-Backbone interact. energy: -0.348 local terms energy: -147.941957 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -36.409 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -463.294227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.294227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.365461 (E_RNA) where: Base-Base interactions energy: -314.526 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.596 local terms energy: -148.242957 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -41.468 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -448.957241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.957241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.184556 (E_RNA) where: Base-Base interactions energy: -304.207 where: short stacking energy: -136.843 Base-Backbone interact. energy: -0.110 local terms energy: -144.867527 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -38.251 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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -426.927352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.927352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.154022 (E_RNA) where: Base-Base interactions energy: -292.187 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.346 local terms energy: -134.620894 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -38.434 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -425.009132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.009132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.381744 (E_RNA) where: Base-Base interactions energy: -284.551 where: short stacking energy: -128.745 Base-Backbone interact. energy: 0.650 local terms energy: -141.480803 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -38.064 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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -419.550893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.550893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.947580 (E_RNA) where: Base-Base interactions energy: -279.244 where: short stacking energy: -124.703 Base-Backbone interact. energy: -0.007 local terms energy: -140.696444 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -374.915594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.915594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.281576 (E_RNA) where: Base-Base interactions energy: -252.962 where: short stacking energy: -116.286 Base-Backbone interact. energy: -0.170 local terms energy: -123.150133 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -400.385556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.385556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.728963 (E_RNA) where: Base-Base interactions energy: -271.776 where: short stacking energy: -116.923 Base-Backbone interact. energy: -0.091 local terms energy: -128.861420 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -36.255 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -380.946498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.946498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.264817 (E_RNA) where: Base-Base interactions energy: -260.061 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.216 local terms energy: -120.987268 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -477.689087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.689087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.933248 (E_RNA) where: Base-Base interactions energy: -317.815 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.285 local terms energy: -159.833309 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -464.124452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.124452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.392844 (E_RNA) where: Base-Base interactions energy: -315.991 where: short stacking energy: -145.115 Base-Backbone interact. energy: -0.307 local terms energy: -148.094587 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -39.683 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -469.528415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.528415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.679468 (E_RNA) where: Base-Base interactions energy: -320.289 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.996 local terms energy: -148.394947 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -37.741 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: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -450.029922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.029922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.199096 (E_RNA) where: Base-Base interactions energy: -305.433 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.963 local terms energy: -143.803369 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -445.365903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.365903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.620209 (E_RNA) where: Base-Base interactions energy: -297.081 where: short stacking energy: -138.670 Base-Backbone interact. energy: -0.042 local terms energy: -148.497249 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -431.327053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.327053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.641572 (E_RNA) where: Base-Base interactions energy: -292.095 where: short stacking energy: -130.525 Base-Backbone interact. energy: -0.178 local terms energy: -139.368755 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -38.500 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -390.095345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.095345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.228540 (E_RNA) where: Base-Base interactions energy: -262.480 where: short stacking energy: -125.846 Base-Backbone interact. energy: -1.004 local terms energy: -126.744532 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -420.665249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.665249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.838461 (E_RNA) where: Base-Base interactions energy: -288.578 where: short stacking energy: -129.779 Base-Backbone interact. energy: -0.071 local terms energy: -132.189495 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -42.681 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -397.707933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.707933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.907755 (E_RNA) where: Base-Base interactions energy: -262.157 where: short stacking energy: -116.096 Base-Backbone interact. energy: -0.699 local terms energy: -135.052062 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -36.782 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -381.314499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.314499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.839296 (E_RNA) where: Base-Base interactions energy: -264.708 where: short stacking energy: -114.732 Base-Backbone interact. energy: -0.297 local terms energy: -116.833616 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -34.025 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -474.556596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.556596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.690097 (E_RNA) where: Base-Base interactions energy: -311.023 where: short stacking energy: -143.922 Base-Backbone interact. energy: -0.155 local terms energy: -163.512625 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -47.906 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: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -476.564894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.564894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.753577 (E_RNA) where: Base-Base interactions energy: -326.591 where: short stacking energy: -138.011 Base-Backbone interact. energy: -0.314 local terms energy: -149.848525 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -453.783642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.783642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.870515 (E_RNA) where: Base-Base interactions energy: -311.527 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.363 local terms energy: -141.979933 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -438.173285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.173285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.758915 (E_RNA) where: Base-Base interactions energy: -290.679 where: short stacking energy: -127.993 Base-Backbone interact. energy: -0.264 local terms energy: -147.815921 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -434.665404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.665404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.776990 (E_RNA) where: Base-Base interactions energy: -296.104 where: short stacking energy: -135.690 Base-Backbone interact. energy: -0.695 local terms energy: -137.978330 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -37.742 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: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -448.078973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.078973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.757380 (E_RNA) where: Base-Base interactions energy: -310.428 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.107 local terms energy: -138.222536 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -39.218 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: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -411.189569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.189569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.429087 (E_RNA) where: Base-Base interactions energy: -275.775 where: short stacking energy: -126.907 Base-Backbone interact. energy: -0.245 local terms energy: -135.409151 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -395.696020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.696020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.191641 (E_RNA) where: Base-Base interactions energy: -276.886 where: short stacking energy: -124.292 Base-Backbone interact. energy: 0.956 local terms energy: -120.261344 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -393.559516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.559516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.630469 (E_RNA) where: Base-Base interactions energy: -275.212 where: short stacking energy: -119.755 Base-Backbone interact. energy: -0.321 local terms energy: -118.096842 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -34.266 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: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -367.128058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.128058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.672205 (E_RNA) where: Base-Base interactions energy: -247.659 where: short stacking energy: -105.750 Base-Backbone interact. energy: -1.402 local terms energy: -118.610761 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -34.084 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: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -482.077356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.077356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.235384 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -130.787 Base-Backbone interact. energy: -0.335 local terms energy: -159.184904 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -40.597 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: 370 Temperature: 0.950000 Total energy: -460.183979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.183979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.256039 (E_RNA) where: Base-Base interactions energy: -316.390 where: short stacking energy: -143.805 Base-Backbone interact. energy: -0.018 local terms energy: -143.847996 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -457.198972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.198972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.496807 (E_RNA) where: Base-Base interactions energy: -318.633 where: short stacking energy: -139.225 Base-Backbone interact. energy: -0.015 local terms energy: -138.848757 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -40.766 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: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -444.219892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.219892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.345587 (E_RNA) where: Base-Base interactions energy: -298.481 where: short stacking energy: -129.944 Base-Backbone interact. energy: -0.975 local terms energy: -144.888955 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -422.829319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.829319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.121282 (E_RNA) where: Base-Base interactions energy: -284.738 where: short stacking energy: -121.927 Base-Backbone interact. energy: -0.200 local terms energy: -138.183236 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -434.660259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.660259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.803001 (E_RNA) where: Base-Base interactions energy: -289.069 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.483 local terms energy: -145.250765 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -39.620 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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -412.061098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.061098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.244917 (E_RNA) where: Base-Base interactions energy: -285.026 where: short stacking energy: -118.377 Base-Backbone interact. energy: 0.001 local terms energy: -127.220171 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -405.575812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.575812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.801312 (E_RNA) where: Base-Base interactions energy: -282.426 where: short stacking energy: -119.722 Base-Backbone interact. energy: -0.173 local terms energy: -123.201929 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -28.550 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: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -364.666192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.666192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.941107 (E_RNA) where: Base-Base interactions energy: -246.012 where: short stacking energy: -100.542 Base-Backbone interact. energy: 1.847 local terms energy: -120.776291 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -25.551 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -362.108162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.108162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.354768 (E_RNA) where: Base-Base interactions energy: -247.348 where: short stacking energy: -103.544 Base-Backbone interact. energy: -0.041 local terms energy: -114.965982 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -28.854 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -480.126615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.126615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229789 (E_RNA) where: Base-Base interactions energy: -324.345 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.002 local terms energy: -155.882892 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -39.760 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -469.391784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.391784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.508316 (E_RNA) where: Base-Base interactions energy: -316.807 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.553 local terms energy: -152.148384 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -453.104400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.104400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.307930 (E_RNA) where: Base-Base interactions energy: -305.448 where: short stacking energy: -138.954 Base-Backbone interact. energy: 1.043 local terms energy: -148.902830 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -453.453663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.453663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.822072 (E_RNA) where: Base-Base interactions energy: -308.535 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.730 local terms energy: -144.557356 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -39.580 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -427.370246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.370246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.658875 (E_RNA) where: Base-Base interactions energy: -299.252 where: short stacking energy: -136.017 Base-Backbone interact. energy: -1.022 local terms energy: -127.384858 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -34.678 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: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -431.441437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.441437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.059913 (E_RNA) where: Base-Base interactions energy: -295.434 where: short stacking energy: -125.231 Base-Backbone interact. energy: 0.054 local terms energy: -136.679384 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -417.227381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.227381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.056562 (E_RNA) where: Base-Base interactions energy: -296.533 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.867 local terms energy: -120.656532 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -410.709575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.709575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.933130 (E_RNA) where: Base-Base interactions energy: -288.525 where: short stacking energy: -123.014 Base-Backbone interact. energy: -0.472 local terms energy: -121.936392 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -33.205 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: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -377.997439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.997439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.473399 (E_RNA) where: Base-Base interactions energy: -263.634 where: short stacking energy: -114.713 Base-Backbone interact. energy: 1.037 local terms energy: -115.876375 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -32.382 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: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -361.716724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.716724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.061972 (E_RNA) where: Base-Base interactions energy: -251.138 where: short stacking energy: -114.781 Base-Backbone interact. energy: 0.639 local terms energy: -111.562775 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -32.385 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -470.919144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.919144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.970406 (E_RNA) where: Base-Base interactions energy: -318.979 where: short stacking energy: -144.085 Base-Backbone interact. energy: -0.629 local terms energy: -151.362050 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -466.778426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.778426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.877270 (E_RNA) where: Base-Base interactions energy: -319.252 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.073 local terms energy: -147.552227 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -467.525635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.525635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.872352 (E_RNA) where: Base-Base interactions energy: -315.981 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.152 local terms energy: -151.739648 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -450.132922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.132922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.938723 (E_RNA) where: Base-Base interactions energy: -296.193 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.289 local terms energy: -154.456290 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -428.922135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.922135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.289859 (E_RNA) where: Base-Base interactions energy: -283.721 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.039 local terms energy: -145.530253 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -430.872187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.872187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.024169 (E_RNA) where: Base-Base interactions energy: -288.435 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.080 local terms energy: -142.509133 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -37.703 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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -424.448534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.448534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.054718 (E_RNA) where: Base-Base interactions energy: -284.003 where: short stacking energy: -126.440 Base-Backbone interact. energy: -0.180 local terms energy: -140.871228 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -381.701449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.701449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.996535 (E_RNA) where: Base-Base interactions energy: -260.431 where: short stacking energy: -113.545 Base-Backbone interact. energy: -0.061 local terms energy: -121.504753 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -27.966 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: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -364.660275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.660275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.007485 (E_RNA) where: Base-Base interactions energy: -242.628 where: short stacking energy: -102.740 Base-Backbone interact. energy: 0.404 local terms energy: -122.783467 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -372.512805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.512805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.750403 (E_RNA) where: Base-Base interactions energy: -259.001 where: short stacking energy: -109.227 Base-Backbone interact. energy: -0.340 local terms energy: -113.409187 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -31.273 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: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -467.801219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.801219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.347012 (E_RNA) where: Base-Base interactions energy: -316.651 where: short stacking energy: -146.144 Base-Backbone interact. energy: -0.044 local terms energy: -151.652121 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -42.015 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -483.008235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.008235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.392083 (E_RNA) where: Base-Base interactions energy: -325.778 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.423 local terms energy: -157.191022 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -471.398715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.398715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.538263 (E_RNA) where: Base-Base interactions energy: -315.255 where: short stacking energy: -139.526 Base-Backbone interact. energy: -0.284 local terms energy: -155.999501 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -45.485 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: 373 Temperature: 1.050000 Total energy: -445.405569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.405569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.580649 (E_RNA) where: Base-Base interactions energy: -290.410 where: short stacking energy: -127.835 Base-Backbone interact. energy: -0.793 local terms energy: -154.378046 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -38.956 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -430.565590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.565590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.687910 (E_RNA) where: Base-Base interactions energy: -290.272 where: short stacking energy: -126.905 Base-Backbone interact. energy: -0.003 local terms energy: -140.413400 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -420.513970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.513970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.826141 (E_RNA) where: Base-Base interactions energy: -285.666 where: short stacking energy: -129.184 Base-Backbone interact. energy: -0.257 local terms energy: -134.902819 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -413.666162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.666162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.733319 (E_RNA) where: Base-Base interactions energy: -280.301 where: short stacking energy: -122.301 Base-Backbone interact. energy: 0.545 local terms energy: -133.977880 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -35.272 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -376.125336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.125336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.194790 (E_RNA) where: Base-Base interactions energy: -259.084 where: short stacking energy: -106.545 Base-Backbone interact. energy: -0.849 local terms energy: -116.261868 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -31.461 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -352.925024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.925024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.264830 (E_RNA) where: Base-Base interactions energy: -246.317 where: short stacking energy: -112.931 Base-Backbone interact. energy: 1.752 local terms energy: -108.700384 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -26.235 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: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -347.515072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.515072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.825642 (E_RNA) where: Base-Base interactions energy: -236.568 where: short stacking energy: -100.278 Base-Backbone interact. energy: 0.246 local terms energy: -111.503126 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -27.984 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: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -475.722304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.722304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.779992 (E_RNA) where: Base-Base interactions energy: -327.655 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.213 local terms energy: -147.912003 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -453.964501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.964501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.327310 (E_RNA) where: Base-Base interactions energy: -300.722 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.096 local terms energy: -153.509818 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -41.985 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -456.799269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.799269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.114816 (E_RNA) where: Base-Base interactions energy: -302.945 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.019 local terms energy: -154.150683 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -40.170 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -457.834918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.834918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.834918 (E_RNA) where: Base-Base interactions energy: -310.578 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.042 local terms energy: -147.214989 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -434.316821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.316821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.955187 (E_RNA) where: Base-Base interactions energy: -298.080 where: short stacking energy: -130.019 Base-Backbone interact. energy: -0.073 local terms energy: -136.801813 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -411.353852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.353852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.432199 (E_RNA) where: Base-Base interactions energy: -285.403 where: short stacking energy: -121.431 Base-Backbone interact. energy: -0.144 local terms energy: -125.884958 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -42.263 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: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -417.168651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.168651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.498457 (E_RNA) where: Base-Base interactions energy: -280.702 where: short stacking energy: -122.078 Base-Backbone interact. energy: -0.490 local terms energy: -136.306874 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -36.773 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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -388.303091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.303091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.440022 (E_RNA) where: Base-Base interactions energy: -255.571 where: short stacking energy: -109.922 Base-Backbone interact. energy: -0.227 local terms energy: -132.642008 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -29.843 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: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -377.818826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.818826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.926256 (E_RNA) where: Base-Base interactions energy: -248.476 where: short stacking energy: -101.961 Base-Backbone interact. energy: 0.584 local terms energy: -130.034261 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -32.371 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: 374 Temperature: 1.350000 Total energy: -369.640981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.640981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.838507 (E_RNA) where: Base-Base interactions energy: -251.677 where: short stacking energy: -108.889 Base-Backbone interact. energy: 0.230 local terms energy: -118.391083 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -32.792 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -487.800648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.800648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.990688 (E_RNA) where: Base-Base interactions energy: -331.498 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.390 local terms energy: -156.103262 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -44.682 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -458.125771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.125771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.180865 (E_RNA) where: Base-Base interactions energy: -321.510 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.076 local terms energy: -136.594314 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -41.801 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -459.454749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.454749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.557881 (E_RNA) where: Base-Base interactions energy: -311.554 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.131 local terms energy: -147.872723 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -442.160105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.160105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.311832 (E_RNA) where: Base-Base interactions energy: -292.174 where: short stacking energy: -133.998 Base-Backbone interact. energy: -0.215 local terms energy: -149.922319 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -38.269 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: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -456.815973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.815973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.167847 (E_RNA) where: Base-Base interactions energy: -302.652 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.416 local terms energy: -154.099750 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -43.481 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: 375 Temperature: 1.150000 Total energy: -412.927072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.927072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.652052 (E_RNA) where: Base-Base interactions energy: -291.429 where: short stacking energy: -130.764 Base-Backbone interact. energy: -0.078 local terms energy: -122.145171 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -36.067 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: 375 Temperature: 1.200000 Total energy: -387.328522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.328522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.041336 (E_RNA) where: Base-Base interactions energy: -267.970 where: short stacking energy: -116.672 Base-Backbone interact. energy: -0.691 local terms energy: -119.379706 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -373.905323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.905323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.071504 (E_RNA) where: Base-Base interactions energy: -260.734 where: short stacking energy: -109.613 Base-Backbone interact. energy: -1.029 local terms energy: -112.308503 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -33.865 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -356.906976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.906976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.053738 (E_RNA) where: Base-Base interactions energy: -257.068 where: short stacking energy: -105.336 Base-Backbone interact. energy: -1.845 local terms energy: -98.141001 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -21.819 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -360.921085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.921085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.939920 (E_RNA) where: Base-Base interactions energy: -247.400 where: short stacking energy: -102.532 Base-Backbone interact. energy: -0.367 local terms energy: -114.172736 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -478.998094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.998094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.389006 (E_RNA) where: Base-Base interactions energy: -320.033 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.097 local terms energy: -159.258747 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -46.984 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: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -469.386711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.386711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.466989 (E_RNA) where: Base-Base interactions energy: -307.820 where: short stacking energy: -142.739 Base-Backbone interact. energy: -0.672 local terms energy: -160.974992 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -448.360395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.360395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.428053 (E_RNA) where: Base-Base interactions energy: -296.976 where: short stacking energy: -136.670 Base-Backbone interact. energy: -0.305 local terms energy: -151.147339 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -448.701359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.701359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.866922 (E_RNA) where: Base-Base interactions energy: -300.571 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.110 local terms energy: -148.186325 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -42.824 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -430.962976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.962976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.054644 (E_RNA) where: Base-Base interactions energy: -285.671 where: short stacking energy: -135.617 Base-Backbone interact. energy: -0.099 local terms energy: -145.285600 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -429.736091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.736091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.938474 (E_RNA) where: Base-Base interactions energy: -293.847 where: short stacking energy: -138.157 Base-Backbone interact. energy: -0.142 local terms energy: -135.948768 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -384.240691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.240691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.607351 (E_RNA) where: Base-Base interactions energy: -263.902 where: short stacking energy: -120.105 Base-Backbone interact. energy: 0.727 local terms energy: -121.432130 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -33.985 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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -372.984423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.984423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.547599 (E_RNA) where: Base-Base interactions energy: -250.638 where: short stacking energy: -105.640 Base-Backbone interact. energy: -0.360 local terms energy: -122.549057 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -31.561 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: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -361.622332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.622332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.825049 (E_RNA) where: Base-Base interactions energy: -252.969 where: short stacking energy: -101.538 Base-Backbone interact. energy: -0.972 local terms energy: -107.884638 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -26.413 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: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -369.340084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.340084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.486354 (E_RNA) where: Base-Base interactions energy: -260.133 where: short stacking energy: -115.196 Base-Backbone interact. energy: 0.533 local terms energy: -110.886298 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -34.440 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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -475.933854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.933854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.082840 (E_RNA) where: Base-Base interactions energy: -325.880 where: short stacking energy: -149.243 Base-Backbone interact. energy: -1.288 local terms energy: -148.914082 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -43.827 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -471.383614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.383614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.563466 (E_RNA) where: Base-Base interactions energy: -315.938 where: short stacking energy: -142.949 Base-Backbone interact. energy: -0.127 local terms energy: -155.497809 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -444.733144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.733144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.828404 (E_RNA) where: Base-Base interactions energy: -295.572 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.230 local terms energy: -149.026401 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -41.096 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: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -445.538861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.538861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.179001 (E_RNA) where: Base-Base interactions energy: -303.639 where: short stacking energy: -132.067 Base-Backbone interact. energy: -0.005 local terms energy: -142.534262 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -47.908 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: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -438.227924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.227924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.516421 (E_RNA) where: Base-Base interactions energy: -302.349 where: short stacking energy: -129.237 Base-Backbone interact. energy: -0.456 local terms energy: -135.711386 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -436.375091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.375091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.494669 (E_RNA) where: Base-Base interactions energy: -293.612 where: short stacking energy: -135.222 Base-Backbone interact. energy: -0.049 local terms energy: -142.833112 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -380.747179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.747179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.868786 (E_RNA) where: Base-Base interactions energy: -258.769 where: short stacking energy: -115.165 Base-Backbone interact. energy: 0.584 local terms energy: -122.683607 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -381.644515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.644515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.200664 (E_RNA) where: Base-Base interactions energy: -258.581 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.299 local terms energy: -123.320889 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -358.293007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.293007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.447718 (E_RNA) where: Base-Base interactions energy: -250.869 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.142 local terms energy: -107.437474 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -24.206 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: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -374.127859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.127859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.440135 (E_RNA) where: Base-Base interactions energy: -263.057 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.344 local terms energy: -111.038670 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -29.406 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -475.124832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.124832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.279887 (E_RNA) where: Base-Base interactions energy: -315.831 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.001 local terms energy: -159.447355 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -458.386298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.386298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.391798 (E_RNA) where: Base-Base interactions energy: -319.382 where: short stacking energy: -134.782 Base-Backbone interact. energy: 1.018 local terms energy: -140.027681 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -40.500 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: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -460.560770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.560770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.611036 (E_RNA) where: Base-Base interactions energy: -303.346 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.001 local terms energy: -157.264025 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -450.419634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.419634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.702507 (E_RNA) where: Base-Base interactions energy: -294.930 where: short stacking energy: -136.170 Base-Backbone interact. energy: 0.160 local terms energy: -155.932611 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -443.041175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.041175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.368014 (E_RNA) where: Base-Base interactions energy: -295.128 where: short stacking energy: -140.102 Base-Backbone interact. energy: -0.511 local terms energy: -147.729158 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -43.763 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: 378 Temperature: 1.150000 Total energy: -432.079448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.079448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.573152 (E_RNA) where: Base-Base interactions energy: -298.173 where: short stacking energy: -141.817 Base-Backbone interact. energy: 0.061 local terms energy: -134.460974 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -40.658 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -418.057133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.057133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.525586 (E_RNA) where: Base-Base interactions energy: -280.310 where: short stacking energy: -122.391 Base-Backbone interact. energy: -0.803 local terms energy: -137.412223 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -387.376959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.376959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.404887 (E_RNA) where: Base-Base interactions energy: -261.472 where: short stacking energy: -109.291 Base-Backbone interact. energy: -0.185 local terms energy: -125.747306 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -383.051873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.051873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.582399 (E_RNA) where: Base-Base interactions energy: -262.164 where: short stacking energy: -109.850 Base-Backbone interact. energy: -0.201 local terms energy: -121.218260 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -29.186 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -350.625803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.625803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.949771 (E_RNA) where: Base-Base interactions energy: -239.184 where: short stacking energy: -91.930 Base-Backbone interact. energy: -1.539 local terms energy: -110.226860 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -17.442 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: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -460.504241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.504241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.784842 (E_RNA) where: Base-Base interactions energy: -315.921 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.742 local terms energy: -144.121865 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -41.011 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -472.409532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.409532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.761339 (E_RNA) where: Base-Base interactions energy: -317.227 where: short stacking energy: -147.836 Base-Backbone interact. energy: -1.118 local terms energy: -154.415794 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -457.385897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.385897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.671518 (E_RNA) where: Base-Base interactions energy: -314.477 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.411 local terms energy: -142.783391 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -39.116 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -452.210499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.210499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.497092 (E_RNA) where: Base-Base interactions energy: -312.097 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.214 local terms energy: -140.186561 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -41.816 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: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -426.855469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.855469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.025452 (E_RNA) where: Base-Base interactions energy: -291.585 where: short stacking energy: -128.252 Base-Backbone interact. energy: -1.786 local terms energy: -133.654529 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -432.633277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.633277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.834752 (E_RNA) where: Base-Base interactions energy: -293.455 where: short stacking energy: -128.005 Base-Backbone interact. energy: -0.003 local terms energy: -139.376907 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -39.908 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: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -424.460864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.460864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.668757 (E_RNA) where: Base-Base interactions energy: -290.480 where: short stacking energy: -122.234 Base-Backbone interact. energy: -0.323 local terms energy: -133.865637 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -34.133 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -380.725798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.725798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.145637 (E_RNA) where: Base-Base interactions energy: -258.789 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.379 local terms energy: -121.977206 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -29.551 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: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -393.510277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.510277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.214039 (E_RNA) where: Base-Base interactions energy: -267.856 where: short stacking energy: -122.150 Base-Backbone interact. energy: -0.079 local terms energy: -126.278612 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -39.043 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -354.102425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.102425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.532922 (E_RNA) where: Base-Base interactions energy: -239.528 where: short stacking energy: -103.056 Base-Backbone interact. energy: -0.231 local terms energy: -114.773929 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -25.563 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: 380 Temperature: 0.900000 Total energy: -479.251562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.251562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.398120 (E_RNA) where: Base-Base interactions energy: -335.065 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.002 local terms energy: -144.331879 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -45.626 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -458.550911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.550911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.809156 (E_RNA) where: Base-Base interactions energy: -307.922 where: short stacking energy: -132.966 Base-Backbone interact. energy: -0.134 local terms energy: -150.753492 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -452.860892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.860892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.896264 (E_RNA) where: Base-Base interactions energy: -303.800 where: short stacking energy: -142.056 Base-Backbone interact. energy: -0.373 local terms energy: -148.723598 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -38.500 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: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -458.458233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.458233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.816059 (E_RNA) where: Base-Base interactions energy: -312.794 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.318 local terms energy: -145.703770 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -42.175 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: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -437.327399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.327399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.752022 (E_RNA) where: Base-Base interactions energy: -304.086 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.131 local terms energy: -133.534964 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -427.101759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.101759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.416845 (E_RNA) where: Base-Base interactions energy: -300.443 where: short stacking energy: -131.595 Base-Backbone interact. energy: 0.328 local terms energy: -127.301056 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -39.029 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: 380 Temperature: 1.200000 Total energy: -418.920681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.920681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.149235 (E_RNA) where: Base-Base interactions energy: -293.364 where: short stacking energy: -136.395 Base-Backbone interact. energy: 3.082 local terms energy: -128.866905 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -362.947956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.947956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.126353 (E_RNA) where: Base-Base interactions energy: -250.953 where: short stacking energy: -106.814 Base-Backbone interact. energy: -0.437 local terms energy: -111.736258 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -24.609 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -398.398109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.398109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.573012 (E_RNA) where: Base-Base interactions energy: -273.224 where: short stacking energy: -111.882 Base-Backbone interact. energy: -0.434 local terms energy: -124.915306 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -36.630 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -358.405033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.405033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.486234 (E_RNA) where: Base-Base interactions energy: -251.234 where: short stacking energy: -99.520 Base-Backbone interact. energy: -0.205 local terms energy: -107.046929 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -26.279 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -481.263805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.263805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.307458 (E_RNA) where: Base-Base interactions energy: -328.512 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.006 local terms energy: -152.789858 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -471.398247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.398247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.619716 (E_RNA) where: Base-Base interactions energy: -313.012 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.357 local terms energy: -158.251135 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -456.888430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.888430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.977475 (E_RNA) where: Base-Base interactions energy: -310.730 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.028 local terms energy: -146.219431 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -453.683845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.683845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.980978 (E_RNA) where: Base-Base interactions energy: -316.526 where: short stacking energy: -147.969 Base-Backbone interact. energy: -0.313 local terms energy: -137.142058 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -40.965 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -443.574853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.574853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.124274 (E_RNA) where: Base-Base interactions energy: -294.346 where: short stacking energy: -136.933 Base-Backbone interact. energy: -0.021 local terms energy: -149.757234 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -39.251 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: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -419.251298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.251298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.642588 (E_RNA) where: Base-Base interactions energy: -287.563 where: short stacking energy: -123.285 Base-Backbone interact. energy: 1.275 local terms energy: -133.354310 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -390.681205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.681205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.883927 (E_RNA) where: Base-Base interactions energy: -260.570 where: short stacking energy: -118.134 Base-Backbone interact. energy: -0.161 local terms energy: -130.153271 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -32.935 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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -393.858577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.858577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.903310 (E_RNA) where: Base-Base interactions energy: -275.064 where: short stacking energy: -123.963 Base-Backbone interact. energy: 0.056 local terms energy: -118.895686 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -32.765 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -370.153105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.153105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.371471 (E_RNA) where: Base-Base interactions energy: -254.063 where: short stacking energy: -101.211 Base-Backbone interact. energy: -0.387 local terms energy: -115.921304 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -21.918 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: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -347.998854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.998854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.430694 (E_RNA) where: Base-Base interactions energy: -232.758 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.125 local terms energy: -115.547891 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -24.794 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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -467.736575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.736575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.480579 (E_RNA) where: Base-Base interactions energy: -323.055 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.047 local terms energy: -145.378755 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -43.658 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: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -475.460292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.460292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.713976 (E_RNA) where: Base-Base interactions energy: -310.701 where: short stacking energy: -148.163 Base-Backbone interact. energy: -0.287 local terms energy: -164.725886 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -456.000986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.000986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.032335 (E_RNA) where: Base-Base interactions energy: -311.849 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.596 local terms energy: -143.587634 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -39.135 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: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -447.142935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.142935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.360782 (E_RNA) where: Base-Base interactions energy: -308.841 where: short stacking energy: -148.100 Base-Backbone interact. energy: -0.623 local terms energy: -137.897307 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -44.405 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: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -436.236859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.236859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.405336 (E_RNA) where: Base-Base interactions energy: -285.551 where: short stacking energy: -132.282 Base-Backbone interact. energy: -0.000 local terms energy: -150.853805 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -41.782 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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -434.446767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.446767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.641587 (E_RNA) where: Base-Base interactions energy: -292.944 where: short stacking energy: -138.850 Base-Backbone interact. energy: -0.079 local terms energy: -141.618541 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -43.538 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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -426.421023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.421023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.574109 (E_RNA) where: Base-Base interactions energy: -295.962 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.011 local terms energy: -130.600987 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -38.314 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -369.293312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.293312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.522495 (E_RNA) where: Base-Base interactions energy: -255.089 where: short stacking energy: -104.748 Base-Backbone interact. energy: 0.393 local terms energy: -114.826457 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -28.638 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: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -386.751953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.751953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.000395 (E_RNA) where: Base-Base interactions energy: -259.950 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.780 local terms energy: -126.270658 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -358.112466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.112466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.168954 (E_RNA) where: Base-Base interactions energy: -246.278 where: short stacking energy: -103.447 Base-Backbone interact. energy: 1.690 local terms energy: -113.581095 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -22.656 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -478.500677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.500677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.925131 (E_RNA) where: Base-Base interactions energy: -335.257 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.018 local terms energy: -143.650181 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -42.530 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: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -477.640917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.640917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.747648 (E_RNA) where: Base-Base interactions energy: -319.992 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.623 local terms energy: -157.132062 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -458.017303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.017303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.133050 (E_RNA) where: Base-Base interactions energy: -306.185 where: short stacking energy: -138.989 Base-Backbone interact. energy: -0.299 local terms energy: -151.649607 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -39.352 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -440.015680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.015680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.097151 (E_RNA) where: Base-Base interactions energy: -302.406 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.297 local terms energy: -137.393672 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -40.072 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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -436.251189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.251189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.563197 (E_RNA) where: Base-Base interactions energy: -295.246 where: short stacking energy: -128.595 Base-Backbone interact. energy: -0.119 local terms energy: -141.198254 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -419.711797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.711797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.901338 (E_RNA) where: Base-Base interactions energy: -284.308 where: short stacking energy: -125.917 Base-Backbone interact. energy: -0.316 local terms energy: -135.277946 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -422.755707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.755707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.899907 (E_RNA) where: Base-Base interactions energy: -294.388 where: short stacking energy: -129.011 Base-Backbone interact. energy: -0.134 local terms energy: -128.378371 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -39.890 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -377.025106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.025106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.513530 (E_RNA) where: Base-Base interactions energy: -270.857 where: short stacking energy: -115.743 Base-Backbone interact. energy: 0.928 local terms energy: -107.584281 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -28.838 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: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -364.299972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.299972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.711183 (E_RNA) where: Base-Base interactions energy: -253.344 where: short stacking energy: -116.207 Base-Backbone interact. energy: -0.064 local terms energy: -111.302485 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -29.793 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -367.459108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.459108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.576506 (E_RNA) where: Base-Base interactions energy: -258.200 where: short stacking energy: -106.987 Base-Backbone interact. energy: -0.084 local terms energy: -109.292390 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -23.121 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: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -485.023863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.023863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.317598 (E_RNA) where: Base-Base interactions energy: -323.246 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.127 local terms energy: -161.944946 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -476.566919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.566919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.821351 (E_RNA) where: Base-Base interactions energy: -317.011 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.074 local terms energy: -159.736303 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -450.653343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.653343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.672561 (E_RNA) where: Base-Base interactions energy: -307.256 where: short stacking energy: -134.368 Base-Backbone interact. energy: -1.072 local terms energy: -142.344421 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -39.645 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: 384 Temperature: 1.050000 Total energy: -444.988476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.988476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.112821 (E_RNA) where: Base-Base interactions energy: -296.045 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.035 local terms energy: -149.032693 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -435.372956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.372956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.796053 (E_RNA) where: Base-Base interactions energy: -287.064 where: short stacking energy: -131.382 Base-Backbone interact. energy: -1.579 local terms energy: -147.152917 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -41.251 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: 384 Temperature: 1.150000 Total energy: -429.101202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.101202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.178017 (E_RNA) where: Base-Base interactions energy: -296.078 where: short stacking energy: -131.689 Base-Backbone interact. energy: 0.736 local terms energy: -133.835224 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -38.728 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -424.620694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.620694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.756258 (E_RNA) where: Base-Base interactions energy: -288.236 where: short stacking energy: -126.172 Base-Backbone interact. energy: -0.677 local terms energy: -135.842801 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -37.783 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: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -389.772483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.772483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.551553 (E_RNA) where: Base-Base interactions energy: -266.470 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.007 local terms energy: -124.074703 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -33.364 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: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -367.327346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.327346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.720911 (E_RNA) where: Base-Base interactions energy: -247.322 where: short stacking energy: -104.433 Base-Backbone interact. energy: -1.014 local terms energy: -119.385010 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -370.494997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.494997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.595105 (E_RNA) where: Base-Base interactions energy: -249.704 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.463 local terms energy: -120.428488 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -39.458 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: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -486.377741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.377741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.906942 (E_RNA) where: Base-Base interactions energy: -326.467 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.077 local terms energy: -160.363112 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -47.997 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: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -470.061078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.061078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.304248 (E_RNA) where: Base-Base interactions energy: -318.614 where: short stacking energy: -145.945 Base-Backbone interact. energy: 0.084 local terms energy: -151.775043 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -455.462456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.462456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.486145 (E_RNA) where: Base-Base interactions energy: -310.103 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.147 local terms energy: -145.236523 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -39.634 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: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -458.999253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.999253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.177668 (E_RNA) where: Base-Base interactions energy: -300.134 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.003 local terms energy: -159.040456 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -43.401 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: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -431.289018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.289018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.995586 (E_RNA) where: Base-Base interactions energy: -300.872 where: short stacking energy: -137.261 Base-Backbone interact. energy: -0.175 local terms energy: -130.949385 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -420.628954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.628954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.693652 (E_RNA) where: Base-Base interactions energy: -289.994 where: short stacking energy: -130.560 Base-Backbone interact. energy: -0.012 local terms energy: -130.687396 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -421.123938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.123938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.542270 (E_RNA) where: Base-Base interactions energy: -289.838 where: short stacking energy: -123.206 Base-Backbone interact. energy: -0.799 local terms energy: -130.905335 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -377.024573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.024573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.557075 (E_RNA) where: Base-Base interactions energy: -254.712 where: short stacking energy: -107.551 Base-Backbone interact. energy: -0.203 local terms energy: -122.642390 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -31.980 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: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -373.627302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.627302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.725711 (E_RNA) where: Base-Base interactions energy: -245.104 where: short stacking energy: -102.106 Base-Backbone interact. energy: -0.072 local terms energy: -128.549116 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -25.230 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -398.801411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.801411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.042530 (E_RNA) where: Base-Base interactions energy: -269.176 where: short stacking energy: -108.245 Base-Backbone interact. energy: -0.306 local terms energy: -129.560503 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -30.863 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: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -482.083555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.083555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.330380 (E_RNA) where: Base-Base interactions energy: -329.290 where: short stacking energy: -154.767 Base-Backbone interact. energy: 1.967 local terms energy: -155.007050 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -47.536 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -458.879676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.879676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.957530 (E_RNA) where: Base-Base interactions energy: -314.874 where: short stacking energy: -141.849 Base-Backbone interact. energy: -0.766 local terms energy: -143.317433 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -450.394633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.394633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.845637 (E_RNA) where: Base-Base interactions energy: -298.634 where: short stacking energy: -125.355 Base-Backbone interact. energy: -0.004 local terms energy: -152.207364 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -40.074 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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -457.890311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.890311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.960138 (E_RNA) where: Base-Base interactions energy: -305.681 where: short stacking energy: -132.628 Base-Backbone interact. energy: -0.038 local terms energy: -152.240848 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -43.174 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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -434.903748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.903748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.205045 (E_RNA) where: Base-Base interactions energy: -299.363 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.411 local terms energy: -135.431773 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -416.211682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.211682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.508785 (E_RNA) where: Base-Base interactions energy: -282.164 where: short stacking energy: -119.077 Base-Backbone interact. energy: -0.722 local terms energy: -133.622422 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -424.486198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.486198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.621442 (E_RNA) where: Base-Base interactions energy: -293.378 where: short stacking energy: -132.516 Base-Backbone interact. energy: 1.825 local terms energy: -133.067945 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -374.073342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.073342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.541284 (E_RNA) where: Base-Base interactions energy: -242.019 where: short stacking energy: -109.675 Base-Backbone interact. energy: -0.206 local terms energy: -132.316005 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -395.218121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.218121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.912837 (E_RNA) where: Base-Base interactions energy: -262.907 where: short stacking energy: -113.618 Base-Backbone interact. energy: -1.068 local terms energy: -131.937475 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -35.094 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -369.697381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.697381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.053294 (E_RNA) where: Base-Base interactions energy: -249.074 where: short stacking energy: -110.669 Base-Backbone interact. energy: -1.374 local terms energy: -119.605456 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -491.800747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.800747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.823995 (E_RNA) where: Base-Base interactions energy: -338.554 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.003 local terms energy: -153.267210 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -46.750 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -464.363423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.363423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.480582 (E_RNA) where: Base-Base interactions energy: -313.881 where: short stacking energy: -143.900 Base-Backbone interact. energy: 0.440 local terms energy: -151.039707 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -454.486330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.486330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.710380 (E_RNA) where: Base-Base interactions energy: -304.983 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.012 local terms energy: -149.716341 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -46.495 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -447.214085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.214085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.596562 (E_RNA) where: Base-Base interactions energy: -307.522 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.329 local terms energy: -139.744844 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -40.017 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: 387 Temperature: 1.100000 Total energy: -434.468912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.468912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.583498 (E_RNA) where: Base-Base interactions energy: -304.172 where: short stacking energy: -140.016 Base-Backbone interact. energy: 0.703 local terms energy: -131.114184 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -36.866 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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -429.095103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.095103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.524313 (E_RNA) where: Base-Base interactions energy: -296.061 where: short stacking energy: -121.083 Base-Backbone interact. energy: -0.027 local terms energy: -133.436492 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -417.071424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.071424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.289793 (E_RNA) where: Base-Base interactions energy: -276.635 where: short stacking energy: -119.786 Base-Backbone interact. energy: 1.189 local terms energy: -141.843083 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -34.538 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -396.798532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.798532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.903840 (E_RNA) where: Base-Base interactions energy: -268.119 where: short stacking energy: -114.025 Base-Backbone interact. energy: -1.075 local terms energy: -127.709743 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -357.572899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.572899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.047061 (E_RNA) where: Base-Base interactions energy: -248.657 where: short stacking energy: -96.148 Base-Backbone interact. energy: 0.259 local terms energy: -109.648701 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -24.471 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -387.976046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.976046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.099067 (E_RNA) where: Base-Base interactions energy: -263.950 where: short stacking energy: -113.007 Base-Backbone interact. energy: -0.681 local terms energy: -123.467405 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -33.433 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -480.884143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.884143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.164020 (E_RNA) where: Base-Base interactions energy: -318.185 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.086 local terms energy: -162.893114 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -484.116371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.116371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520178 (E_RNA) where: Base-Base interactions energy: -326.651 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.579 local terms energy: -157.290244 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -48.374 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: 388 Temperature: 1.000000 Total energy: -460.623443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.623443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.772210 (E_RNA) where: Base-Base interactions energy: -310.221 where: short stacking energy: -144.077 Base-Backbone interact. energy: -0.007 local terms energy: -150.544396 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -455.849369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.849369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.317479 (E_RNA) where: Base-Base interactions energy: -310.095 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.039 local terms energy: -146.183082 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -426.069962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.069962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.242939 (E_RNA) where: Base-Base interactions energy: -289.885 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.383 local terms energy: -135.974015 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -40.806 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: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -429.379526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.379526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.205451 (E_RNA) where: Base-Base interactions energy: -290.253 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.050 local terms energy: -139.902210 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -44.372 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: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -415.538453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.538453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.538453 (E_RNA) where: Base-Base interactions energy: -292.890 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.169 local terms energy: -122.479238 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -31.672 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: 388 Temperature: 1.250000 Total energy: -405.553840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.553840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.124985 (E_RNA) where: Base-Base interactions energy: -280.818 where: short stacking energy: -122.139 Base-Backbone interact. energy: -0.058 local terms energy: -125.248822 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.409 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: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -402.217414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.217414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.350015 (E_RNA) where: Base-Base interactions energy: -288.991 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.735 local terms energy: -112.624085 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -35.273 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: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -345.718023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.718023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.013360 (E_RNA) where: Base-Base interactions energy: -233.936 where: short stacking energy: -92.257 Base-Backbone interact. energy: 0.564 local terms energy: -112.641953 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -18.687 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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -480.603234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.603234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.771076 (E_RNA) where: Base-Base interactions energy: -322.789 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.255 local terms energy: -157.727514 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -46.478 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: 389 Temperature: 0.950000 Total energy: -446.757255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.757255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.970409 (E_RNA) where: Base-Base interactions energy: -304.922 where: short stacking energy: -139.533 Base-Backbone interact. energy: -0.503 local terms energy: -141.545168 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -36.852 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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -467.742567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.742567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.835149 (E_RNA) where: Base-Base interactions energy: -306.027 where: short stacking energy: -140.474 Base-Backbone interact. energy: -1.547 local terms energy: -160.260851 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -446.353214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.353214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.409357 (E_RNA) where: Base-Base interactions energy: -299.058 where: short stacking energy: -133.658 Base-Backbone interact. energy: -0.011 local terms energy: -147.339798 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -41.686 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: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -441.724932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.724932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.446472 (E_RNA) where: Base-Base interactions energy: -298.061 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.334 local terms energy: -144.050834 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -39.702 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: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -419.633512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.633512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.248171 (E_RNA) where: Base-Base interactions energy: -292.636 where: short stacking energy: -123.220 Base-Backbone interact. energy: -0.740 local terms energy: -126.873055 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -442.404908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.404908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.501987 (E_RNA) where: Base-Base interactions energy: -301.606 where: short stacking energy: -138.696 Base-Backbone interact. energy: -0.017 local terms energy: -140.878626 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -44.000 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: 389 Temperature: 1.250000 Total energy: -409.236345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.236345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.553303 (E_RNA) where: Base-Base interactions energy: -268.000 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.350 local terms energy: -141.202939 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -400.290401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.290401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.545107 (E_RNA) where: Base-Base interactions energy: -266.485 where: short stacking energy: -109.721 Base-Backbone interact. energy: -0.602 local terms energy: -133.458652 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -29.437 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -343.629820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.629820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.829101 (E_RNA) where: Base-Base interactions energy: -240.666 where: short stacking energy: -93.899 Base-Backbone interact. energy: -0.750 local terms energy: -102.413058 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -22.837 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -484.257701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.257701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.447673 (E_RNA) where: Base-Base interactions energy: -318.103 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.031 local terms energy: -166.314137 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -45.140 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: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -457.463877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.463877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.649862 (E_RNA) where: Base-Base interactions energy: -308.612 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.401 local terms energy: -148.637261 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -449.227931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.227931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.606121 (E_RNA) where: Base-Base interactions energy: -295.501 where: short stacking energy: -131.032 Base-Backbone interact. energy: 0.501 local terms energy: -154.606382 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -38.587 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: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -462.343207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.343207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.627438 (E_RNA) where: Base-Base interactions energy: -312.919 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.091 local terms energy: -149.616931 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -46.164 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -416.186676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.186676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.218291 (E_RNA) where: Base-Base interactions energy: -281.339 where: short stacking energy: -121.139 Base-Backbone interact. energy: -0.094 local terms energy: -135.785853 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -35.576 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: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -415.785328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.785328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.577113 (E_RNA) where: Base-Base interactions energy: -281.457 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.178 local terms energy: -134.941778 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -37.254 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: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -419.326023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.326023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.339545 (E_RNA) where: Base-Base interactions energy: -288.352 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.040 local terms energy: -130.947619 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -32.801 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: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -414.414788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.414788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.724869 (E_RNA) where: Base-Base interactions energy: -279.636 where: short stacking energy: -126.274 Base-Backbone interact. energy: -0.086 local terms energy: -135.002814 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -39.410 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -369.815648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.815648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.958113 (E_RNA) where: Base-Base interactions energy: -248.905 where: short stacking energy: -108.879 Base-Backbone interact. energy: -0.042 local terms energy: -122.011558 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -362.972568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.972568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.091493 (E_RNA) where: Base-Base interactions energy: -258.788 where: short stacking energy: -111.805 Base-Backbone interact. energy: -1.259 local terms energy: -103.044457 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -25.303 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: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -469.974626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.974626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.037251 (E_RNA) where: Base-Base interactions energy: -316.793 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.733 local terms energy: -152.511470 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -39.740 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: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -467.805567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.805567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.893250 (E_RNA) where: Base-Base interactions energy: -315.641 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.087 local terms energy: -152.164963 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -43.629 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -458.119996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.119996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.751294 (E_RNA) where: Base-Base interactions energy: -309.604 where: short stacking energy: -138.308 Base-Backbone interact. energy: -1.041 local terms energy: -148.106613 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -441.119553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.119553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.552305 (E_RNA) where: Base-Base interactions energy: -297.164 where: short stacking energy: -135.259 Base-Backbone interact. energy: 0.697 local terms energy: -145.085359 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -41.357 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: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -424.180969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.180969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.887510 (E_RNA) where: Base-Base interactions energy: -288.346 where: short stacking energy: -127.351 Base-Backbone interact. energy: -0.364 local terms energy: -136.178225 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -427.175633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.175633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.460505 (E_RNA) where: Base-Base interactions energy: -294.829 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.084 local terms energy: -132.547205 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -40.209 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -423.063134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.063134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.325050 (E_RNA) where: Base-Base interactions energy: -292.224 where: short stacking energy: -133.002 Base-Backbone interact. energy: -0.676 local terms energy: -130.425567 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -384.254990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.254990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.763215 (E_RNA) where: Base-Base interactions energy: -263.417 where: short stacking energy: -122.224 Base-Backbone interact. energy: -0.206 local terms energy: -121.140352 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -34.656 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: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -406.507300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.507300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.768308 (E_RNA) where: Base-Base interactions energy: -277.866 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.014 local terms energy: -128.887949 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -35.294 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: 391 Temperature: 1.350000 Total energy: -371.988810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.988810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.279960 (E_RNA) where: Base-Base interactions energy: -246.477 where: short stacking energy: -108.992 Base-Backbone interact. energy: -0.827 local terms energy: -124.975383 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -30.811 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: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -464.423847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.423847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.527316 (E_RNA) where: Base-Base interactions energy: -310.777 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.042 local terms energy: -153.707891 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.945 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: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -460.093136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.093136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.214570 (E_RNA) where: Base-Base interactions energy: -306.421 where: short stacking energy: -136.336 Base-Backbone interact. energy: -0.328 local terms energy: -153.465318 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -450.598073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.598073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.358880 (E_RNA) where: Base-Base interactions energy: -311.709 where: short stacking energy: -142.697 Base-Backbone interact. energy: -0.117 local terms energy: -139.533603 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -40.319 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: 392 Temperature: 1.050000 Total energy: -443.862771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.862771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.938917 (E_RNA) where: Base-Base interactions energy: -294.146 where: short stacking energy: -131.340 Base-Backbone interact. energy: -0.090 local terms energy: -149.702312 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -41.475 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: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -440.734430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.734430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.817597 (E_RNA) where: Base-Base interactions energy: -308.765 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.127 local terms energy: -131.926154 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -36.075 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: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -417.506662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.506662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.549824 (E_RNA) where: Base-Base interactions energy: -289.415 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.787 local terms energy: -127.347963 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -33.812 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: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -423.601782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.601782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.657712 (E_RNA) where: Base-Base interactions energy: -289.436 where: short stacking energy: -123.982 Base-Backbone interact. energy: -0.313 local terms energy: -133.909072 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -39.350 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: 392 Temperature: 1.250000 Total energy: -426.051497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.051497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.116400 (E_RNA) where: Base-Base interactions energy: -292.709 where: short stacking energy: -128.412 Base-Backbone interact. energy: -0.009 local terms energy: -133.398078 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -40.618 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: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -403.048662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.048662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.792836 (E_RNA) where: Base-Base interactions energy: -268.331 where: short stacking energy: -114.868 Base-Backbone interact. energy: -0.131 local terms energy: -135.330845 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -37.572 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -379.939818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.939818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.461731 (E_RNA) where: Base-Base interactions energy: -253.817 where: short stacking energy: -115.416 Base-Backbone interact. energy: -0.253 local terms energy: -126.391429 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -35.790 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: 393 Temperature: 0.900000 Total energy: -469.275784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.275784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.394755 (E_RNA) where: Base-Base interactions energy: -315.328 where: short stacking energy: -144.443 Base-Backbone interact. energy: -0.562 local terms energy: -153.504822 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -471.668605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.668605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.976137 (E_RNA) where: Base-Base interactions energy: -329.694 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.426 local terms energy: -141.856013 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -458.426271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.426271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.660697 (E_RNA) where: Base-Base interactions energy: -315.948 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.026 local terms energy: -142.687100 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -450.674200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.674200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.838643 (E_RNA) where: Base-Base interactions energy: -318.187 where: short stacking energy: -149.916 Base-Backbone interact. energy: 0.313 local terms energy: -132.964719 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -448.079516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.079516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.114974 (E_RNA) where: Base-Base interactions energy: -306.151 where: short stacking energy: -137.524 Base-Backbone interact. energy: 0.335 local terms energy: -142.298951 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -40.606 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: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -414.034116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.034116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.041585 (E_RNA) where: Base-Base interactions energy: -276.769 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.362 local terms energy: -136.910546 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -35.784 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: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -419.879383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.879383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.539011 (E_RNA) where: Base-Base interactions energy: -283.101 where: short stacking energy: -129.067 Base-Backbone interact. energy: -0.192 local terms energy: -137.246164 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -32.868 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: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -393.034081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.034081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.139489 (E_RNA) where: Base-Base interactions energy: -277.346 where: short stacking energy: -124.272 Base-Backbone interact. energy: -0.595 local terms energy: -115.198954 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -403.806970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.806970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.225519 (E_RNA) where: Base-Base interactions energy: -280.463 where: short stacking energy: -130.219 Base-Backbone interact. energy: -0.106 local terms energy: -123.657210 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -35.621 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -357.376469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.376469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.624869 (E_RNA) where: Base-Base interactions energy: -240.485 where: short stacking energy: -97.360 Base-Backbone interact. energy: -1.394 local terms energy: -115.745784 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -19.028 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: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -463.752197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.752197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.966913 (E_RNA) where: Base-Base interactions energy: -310.567 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.884 local terms energy: -152.515499 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -477.405796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.405796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.475108 (E_RNA) where: Base-Base interactions energy: -316.697 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.216 local terms energy: -160.562656 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -467.176796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.176796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.395313 (E_RNA) where: Base-Base interactions energy: -314.728 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.003 local terms energy: -152.664221 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -446.426736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.426736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.563974 (E_RNA) where: Base-Base interactions energy: -311.838 where: short stacking energy: -142.153 Base-Backbone interact. energy: -0.100 local terms energy: -134.626361 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -436.544009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.544009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.820594 (E_RNA) where: Base-Base interactions energy: -292.555 where: short stacking energy: -129.272 Base-Backbone interact. energy: -0.337 local terms energy: -143.928496 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -427.551765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.551765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.663744 (E_RNA) where: Base-Base interactions energy: -291.873 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.735 local terms energy: -135.055652 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -412.185661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.185661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.344556 (E_RNA) where: Base-Base interactions energy: -276.354 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.460 local terms energy: -135.529963 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -404.351765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.351765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.446299 (E_RNA) where: Base-Base interactions energy: -273.776 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.453 local terms energy: -131.217271 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -39.759 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: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -370.829238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.829238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.057065 (E_RNA) where: Base-Base interactions energy: -254.886 where: short stacking energy: -103.958 Base-Backbone interact. energy: 0.015 local terms energy: -116.186468 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -24.478 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: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -364.246467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.246467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.607111 (E_RNA) where: Base-Base interactions energy: -239.056 where: short stacking energy: -105.021 Base-Backbone interact. energy: -0.373 local terms energy: -126.177764 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -474.210643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.210643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.320364 (E_RNA) where: Base-Base interactions energy: -317.358 where: short stacking energy: -150.909 Base-Backbone interact. energy: -0.471 local terms energy: -156.491584 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -46.528 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: 395 Temperature: 0.950000 Total energy: -465.204900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.204900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.392753 (E_RNA) where: Base-Base interactions energy: -316.380 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.172 local terms energy: -148.840761 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -462.493146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.493146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.605133 (E_RNA) where: Base-Base interactions energy: -318.590 where: short stacking energy: -144.662 Base-Backbone interact. energy: 0.151 local terms energy: -144.165769 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -44.282 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: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -467.508014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.508014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.861484 (E_RNA) where: Base-Base interactions energy: -325.216 where: short stacking energy: -142.094 Base-Backbone interact. energy: -0.378 local terms energy: -142.267186 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -441.298469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.298469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.470008 (E_RNA) where: Base-Base interactions energy: -299.970 where: short stacking energy: -140.642 Base-Backbone interact. energy: -1.084 local terms energy: -140.415556 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -423.634010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.634010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.734080 (E_RNA) where: Base-Base interactions energy: -293.588 where: short stacking energy: -127.256 Base-Backbone interact. energy: -0.528 local terms energy: -129.618293 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -406.169605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.169605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.501601 (E_RNA) where: Base-Base interactions energy: -267.149 where: short stacking energy: -122.377 Base-Backbone interact. energy: -0.002 local terms energy: -139.351049 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -401.573183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.573183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.168784 (E_RNA) where: Base-Base interactions energy: -275.860 where: short stacking energy: -120.917 Base-Backbone interact. energy: -0.230 local terms energy: -126.078443 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -359.405768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.405768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.518521 (E_RNA) where: Base-Base interactions energy: -251.439 where: short stacking energy: -103.227 Base-Backbone interact. energy: 2.738 local terms energy: -110.817649 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -25.557 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: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -388.938972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.938972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.316465 (E_RNA) where: Base-Base interactions energy: -272.360 where: short stacking energy: -118.873 Base-Backbone interact. energy: -0.091 local terms energy: -116.865606 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -31.614 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: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -474.543168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.543168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.683654 (E_RNA) where: Base-Base interactions energy: -320.412 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.083 local terms energy: -154.188270 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -39.845 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: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -477.051305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.051305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.237553 (E_RNA) where: Base-Base interactions energy: -320.359 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.172 local terms energy: -156.706296 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -476.510629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.510629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.880311 (E_RNA) where: Base-Base interactions energy: -334.062 where: short stacking energy: -148.494 Base-Backbone interact. energy: 1.102 local terms energy: -143.919966 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -41.626 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -442.460763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.460763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.658163 (E_RNA) where: Base-Base interactions energy: -288.544 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.744 local terms energy: -153.370595 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -39.023 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -432.578414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.578414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.716217 (E_RNA) where: Base-Base interactions energy: -289.787 where: short stacking energy: -124.593 Base-Backbone interact. energy: -0.291 local terms energy: -142.638880 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -37.008 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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -420.183777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.183777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.318630 (E_RNA) where: Base-Base interactions energy: -293.948 where: short stacking energy: -125.858 Base-Backbone interact. energy: 0.603 local terms energy: -126.973876 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -36.694 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -390.405363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.457477 (E_RNA) where: Base-Base interactions energy: -264.141 where: short stacking energy: -114.611 Base-Backbone interact. energy: -0.117 local terms energy: -126.199224 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -29.170 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -387.457245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.457245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.919493 (E_RNA) where: Base-Base interactions energy: -269.418 where: short stacking energy: -110.017 Base-Backbone interact. energy: 0.664 local terms energy: -119.165388 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -384.318405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.318405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.666622 (E_RNA) where: Base-Base interactions energy: -266.938 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.620 local terms energy: -117.109254 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -33.465 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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -351.635860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.635860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.294250 (E_RNA) where: Base-Base interactions energy: -239.769 where: short stacking energy: -106.589 Base-Backbone interact. energy: -0.273 local terms energy: -112.252021 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -476.667342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.667342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.742583 (E_RNA) where: Base-Base interactions energy: -309.626 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.367 local terms energy: -166.749713 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -45.287 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -482.744640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.744640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.055938 (E_RNA) where: Base-Base interactions energy: -329.063 where: short stacking energy: -143.488 Base-Backbone interact. energy: 0.954 local terms energy: -154.946409 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -449.432999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.432999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.665744 (E_RNA) where: Base-Base interactions energy: -312.762 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.277 local terms energy: -136.626726 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -443.802246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.802246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.990320 (E_RNA) where: Base-Base interactions energy: -298.491 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.054 local terms energy: -145.445298 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -38.943 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -449.762232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.762232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.864370 (E_RNA) where: Base-Base interactions energy: -301.939 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.032 local terms energy: -147.892953 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -44.363 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: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -424.781871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.781871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.913452 (E_RNA) where: Base-Base interactions energy: -287.144 where: short stacking energy: -129.094 Base-Backbone interact. energy: -0.096 local terms energy: -137.672995 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -386.335749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.335749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.669564 (E_RNA) where: Base-Base interactions energy: -258.089 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.667 local terms energy: -127.913234 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -28.639 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: 397 Temperature: 1.250000 Total energy: -381.070577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.070577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.658117 (E_RNA) where: Base-Base interactions energy: -261.547 where: short stacking energy: -111.775 Base-Backbone interact. energy: -0.129 local terms energy: -119.982671 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -28.528 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -386.802661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.802661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.945790 (E_RNA) where: Base-Base interactions energy: -270.881 where: short stacking energy: -116.598 Base-Backbone interact. energy: -0.381 local terms energy: -115.684508 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -39.529 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: 397 Temperature: 1.350000 Total energy: -371.109201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.109201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.415965 (E_RNA) where: Base-Base interactions energy: -247.284 where: short stacking energy: -106.073 Base-Backbone interact. energy: -0.909 local terms energy: -123.223065 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -33.343 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -495.625021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.625021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.901025 (E_RNA) where: Base-Base interactions energy: -335.231 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.003 local terms energy: -160.667325 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -466.189702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.189702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.434549 (E_RNA) where: Base-Base interactions energy: -314.351 where: short stacking energy: -145.064 Base-Backbone interact. energy: -0.032 local terms energy: -152.051580 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -458.660595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.660595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.740973 (E_RNA) where: Base-Base interactions energy: -312.417 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.325 local terms energy: -145.999047 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -40.738 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -446.530425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.530425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.067208 (E_RNA) where: Base-Base interactions energy: -296.553 where: short stacking energy: -142.594 Base-Backbone interact. energy: -0.673 local terms energy: -149.841472 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -41.079 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -435.521673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.521673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.635184 (E_RNA) where: Base-Base interactions energy: -295.352 where: short stacking energy: -123.045 Base-Backbone interact. energy: -0.669 local terms energy: -139.614143 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -38.555 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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -445.341283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.341283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.417305 (E_RNA) where: Base-Base interactions energy: -300.470 where: short stacking energy: -138.654 Base-Backbone interact. energy: -0.002 local terms energy: -144.945382 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -415.166926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.166926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.397599 (E_RNA) where: Base-Base interactions energy: -277.954 where: short stacking energy: -123.396 Base-Backbone interact. energy: -1.551 local terms energy: -135.892252 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -366.292369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.292369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.524871 (E_RNA) where: Base-Base interactions energy: -247.556 where: short stacking energy: -102.821 Base-Backbone interact. energy: -0.986 local terms energy: -117.982397 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -25.030 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: 398 Temperature: 1.300000 Total energy: -407.771211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.771211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.202993 (E_RNA) where: Base-Base interactions energy: -274.220 where: short stacking energy: -115.092 Base-Backbone interact. energy: -0.816 local terms energy: -133.166978 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -33.740 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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -394.637354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.637354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.865777 (E_RNA) where: Base-Base interactions energy: -269.391 where: short stacking energy: -118.705 Base-Backbone interact. energy: -1.092 local terms energy: -124.383099 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -488.946522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.946522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120591 (E_RNA) where: Base-Base interactions energy: -337.705 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.075 local terms energy: -151.341007 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -43.477 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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -477.036205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.036205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.115943 (E_RNA) where: Base-Base interactions energy: -321.080 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.002 local terms energy: -156.033950 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -449.976918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.976918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.148831 (E_RNA) where: Base-Base interactions energy: -297.635 where: short stacking energy: -130.949 Base-Backbone interact. energy: -0.475 local terms energy: -152.038647 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -440.579888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.579888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.801041 (E_RNA) where: Base-Base interactions energy: -299.759 where: short stacking energy: -126.482 Base-Backbone interact. energy: -0.474 local terms energy: -140.568544 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -432.482942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.482942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.079446 (E_RNA) where: Base-Base interactions energy: -296.508 where: short stacking energy: -136.027 Base-Backbone interact. energy: -0.760 local terms energy: -135.810705 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -40.440 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: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -418.215819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.215819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.758644 (E_RNA) where: Base-Base interactions energy: -279.294 where: short stacking energy: -134.785 Base-Backbone interact. energy: -0.004 local terms energy: -139.460526 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -42.101 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -427.477962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.477962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.603081 (E_RNA) where: Base-Base interactions energy: -290.867 where: short stacking energy: -128.097 Base-Backbone interact. energy: -0.352 local terms energy: -136.383756 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -391.287621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.287621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.501160 (E_RNA) where: Base-Base interactions energy: -257.815 where: short stacking energy: -110.684 Base-Backbone interact. energy: 0.049 local terms energy: -133.735275 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -368.894453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.894453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.043281 (E_RNA) where: Base-Base interactions energy: -243.348 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.633 local terms energy: -125.062645 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -26.817 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: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -394.322159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.322159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.663705 (E_RNA) where: Base-Base interactions energy: -265.172 where: short stacking energy: -113.265 Base-Backbone interact. energy: -0.118 local terms energy: -129.373338 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -32.265 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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -511.169919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.169919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.475601 (E_RNA) where: Base-Base interactions energy: -345.821 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.523 local terms energy: -165.131676 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -481.040622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.040622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.293842 (E_RNA) where: Base-Base interactions energy: -331.287 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.037 local terms energy: -149.970016 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -40.981 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: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -451.831024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.831024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.070205 (E_RNA) where: Base-Base interactions energy: -305.370 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.139 local terms energy: -146.561475 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -441.276532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.276532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.753508 (E_RNA) where: Base-Base interactions energy: -298.163 where: short stacking energy: -136.249 Base-Backbone interact. energy: -0.392 local terms energy: -143.198689 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -40.302 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -450.752994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.752994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.345033 (E_RNA) where: Base-Base interactions energy: -307.218 where: short stacking energy: -134.925 Base-Backbone interact. energy: -0.089 local terms energy: -144.037644 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -39.059 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -436.377010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.377010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.681468 (E_RNA) where: Base-Base interactions energy: -299.124 where: short stacking energy: -131.409 Base-Backbone interact. energy: -0.204 local terms energy: -137.354046 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -40.620 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: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -407.168076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.168076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.619713 (E_RNA) where: Base-Base interactions energy: -267.702 where: short stacking energy: -124.578 Base-Backbone interact. energy: -0.374 local terms energy: -139.543897 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -31.059 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: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -400.861952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.861952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.951580 (E_RNA) where: Base-Base interactions energy: -289.356 where: short stacking energy: -127.144 Base-Backbone interact. energy: -0.435 local terms energy: -111.161249 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -34.107 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -385.187485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.187485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.542019 (E_RNA) where: Base-Base interactions energy: -261.773 where: short stacking energy: -108.010 Base-Backbone interact. energy: -0.360 local terms energy: -123.408906 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -367.224333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.224333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.668853 (E_RNA) where: Base-Base interactions energy: -244.445 where: short stacking energy: -101.725 Base-Backbone interact. energy: -0.398 local terms energy: -122.825509 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -23.678 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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -497.196358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.196358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.426377 (E_RNA) where: Base-Base interactions energy: -334.033 where: short stacking energy: -145.970 Base-Backbone interact. energy: -0.127 local terms energy: -163.266639 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -456.044699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.044699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.307912 (E_RNA) where: Base-Base interactions energy: -307.316 where: short stacking energy: -141.593 Base-Backbone interact. energy: -0.037 local terms energy: -148.954758 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -453.764904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.764904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.117000 (E_RNA) where: Base-Base interactions energy: -310.758 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.039 local terms energy: -143.319732 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -43.550 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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -447.921383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.921383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.959684 (E_RNA) where: Base-Base interactions energy: -307.157 where: short stacking energy: -141.763 Base-Backbone interact. energy: -0.024 local terms energy: -140.778832 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -441.525698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.525698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.992757 (E_RNA) where: Base-Base interactions energy: -300.259 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.490 local terms energy: -141.243195 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -39.830 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -433.819827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.819827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.418850 (E_RNA) where: Base-Base interactions energy: -304.644 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.857 local terms energy: -128.917377 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -35.067 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: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -428.505351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.505351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.768655 (E_RNA) where: Base-Base interactions energy: -289.101 where: short stacking energy: -131.422 Base-Backbone interact. energy: -0.103 local terms energy: -139.564923 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -383.823709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.823709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.290219 (E_RNA) where: Base-Base interactions energy: -261.871 where: short stacking energy: -110.960 Base-Backbone interact. energy: -1.220 local terms energy: -121.199610 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -25.944 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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -408.781473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.781473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.047270 (E_RNA) where: Base-Base interactions energy: -285.108 where: short stacking energy: -122.261 Base-Backbone interact. energy: 0.015 local terms energy: -123.954252 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.423 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: 401 Temperature: 1.350000 Total energy: -350.705577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.705577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.761026 (E_RNA) where: Base-Base interactions energy: -248.740 where: short stacking energy: -107.176 Base-Backbone interact. energy: 0.613 local terms energy: -102.634358 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -24.698 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: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -494.648506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.648506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.780569 (E_RNA) where: Base-Base interactions energy: -338.952 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.445 local terms energy: -155.383574 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -440.717221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.717221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.054888 (E_RNA) where: Base-Base interactions energy: -300.452 where: short stacking energy: -134.180 Base-Backbone interact. energy: 0.143 local terms energy: -140.745925 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -458.166065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.166065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.494129 (E_RNA) where: Base-Base interactions energy: -309.603 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.671 local terms energy: -148.220127 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -452.780889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.780889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.954261 (E_RNA) where: Base-Base interactions energy: -305.332 where: short stacking energy: -138.059 Base-Backbone interact. energy: -1.855 local terms energy: -145.766679 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -440.040886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.040886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.145901 (E_RNA) where: Base-Base interactions energy: -292.016 where: short stacking energy: -135.349 Base-Backbone interact. energy: -1.940 local terms energy: -146.190184 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -42.727 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -430.774747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.774747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.040771 (E_RNA) where: Base-Base interactions energy: -292.208 where: short stacking energy: -124.031 Base-Backbone interact. energy: -0.746 local terms energy: -138.086268 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -406.634406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.634406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.010387 (E_RNA) where: Base-Base interactions energy: -268.231 where: short stacking energy: -115.833 Base-Backbone interact. energy: -0.188 local terms energy: -138.591280 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -34.153 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: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -422.449177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.449177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.674658 (E_RNA) where: Base-Base interactions energy: -303.210 where: short stacking energy: -137.139 Base-Backbone interact. energy: 0.244 local terms energy: -119.708514 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -38.712 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -398.222944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.222944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.456607 (E_RNA) where: Base-Base interactions energy: -271.073 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.527 local terms energy: -126.856638 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -36.412 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: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -357.833077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.833077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.880687 (E_RNA) where: Base-Base interactions energy: -242.633 where: short stacking energy: -104.967 Base-Backbone interact. energy: -0.248 local terms energy: -114.999732 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -21.491 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -495.331117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.331117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.409201 (E_RNA) where: Base-Base interactions energy: -341.998 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.785 local terms energy: -152.626286 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -456.887425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.887425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.108436 (E_RNA) where: Base-Base interactions energy: -305.263 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.069 local terms energy: -151.776264 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -434.957718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.957718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.157961 (E_RNA) where: Base-Base interactions energy: -293.274 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.012 local terms energy: -141.871999 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -449.528947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.528947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.909187 (E_RNA) where: Base-Base interactions energy: -302.505 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.839 local terms energy: -146.565495 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -438.403817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.403817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.648501 (E_RNA) where: Base-Base interactions energy: -300.625 where: short stacking energy: -140.377 Base-Backbone interact. energy: -0.293 local terms energy: -137.730618 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -439.748532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.748532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.076870 (E_RNA) where: Base-Base interactions energy: -299.614 where: short stacking energy: -132.231 Base-Backbone interact. energy: -0.043 local terms energy: -140.419947 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -41.284 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -435.274635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.274635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.476604 (E_RNA) where: Base-Base interactions energy: -292.614 where: short stacking energy: -127.270 Base-Backbone interact. energy: -1.006 local terms energy: -141.857149 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -36.023 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: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -409.845761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.845761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.517243 (E_RNA) where: Base-Base interactions energy: -282.190 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.179 local terms energy: -128.148654 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -395.601421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.601421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.162738 (E_RNA) where: Base-Base interactions energy: -262.291 where: short stacking energy: -115.631 Base-Backbone interact. energy: -0.583 local terms energy: -133.288314 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -30.456 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -361.358254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.358254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.537641 (E_RNA) where: Base-Base interactions energy: -252.814 where: short stacking energy: -110.285 Base-Backbone interact. energy: -0.823 local terms energy: -107.900411 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -33.013 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: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -494.645860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.645860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.858500 (E_RNA) where: Base-Base interactions energy: -328.342 where: short stacking energy: -144.010 Base-Backbone interact. energy: 0.023 local terms energy: -166.539953 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -458.459603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.459603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.838265 (E_RNA) where: Base-Base interactions energy: -307.154 where: short stacking energy: -144.239 Base-Backbone interact. energy: -0.497 local terms energy: -151.186824 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -41.293 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: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -458.422270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.422270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.789257 (E_RNA) where: Base-Base interactions energy: -317.279 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.128 local terms energy: -141.382984 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -34.924 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: 404 Temperature: 1.050000 Total energy: -429.504168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.504168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.320715 (E_RNA) where: Base-Base interactions energy: -292.593 where: short stacking energy: -132.353 Base-Backbone interact. energy: -0.261 local terms energy: -137.466490 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -35.144 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -435.206943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.206943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.397413 (E_RNA) where: Base-Base interactions energy: -305.477 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.027 local terms energy: -129.894137 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -32.690 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: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -439.303912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.303912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.667250 (E_RNA) where: Base-Base interactions energy: -297.237 where: short stacking energy: -134.236 Base-Backbone interact. energy: 1.718 local terms energy: -144.148589 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -41.337 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: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -412.916016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.916016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.216703 (E_RNA) where: Base-Base interactions energy: -286.371 where: short stacking energy: -119.170 Base-Backbone interact. energy: -0.050 local terms energy: -126.795797 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -436.457034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.457034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.632921 (E_RNA) where: Base-Base interactions energy: -291.100 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.671 local terms energy: -144.861875 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -358.838973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.838973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.279373 (E_RNA) where: Base-Base interactions energy: -245.965 where: short stacking energy: -101.939 Base-Backbone interact. energy: 0.626 local terms energy: -113.940150 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -24.769 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -378.318751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.318751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.658624 (E_RNA) where: Base-Base interactions energy: -257.897 where: short stacking energy: -103.495 Base-Backbone interact. energy: -1.128 local terms energy: -119.633762 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -31.471 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -489.042181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.042181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.111260 (E_RNA) where: Base-Base interactions energy: -336.263 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.611 local terms energy: -152.237203 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -466.887750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.887750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.963809 (E_RNA) where: Base-Base interactions energy: -319.152 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.063 local terms energy: -147.748870 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -457.928707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.928707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.304971 (E_RNA) where: Base-Base interactions energy: -306.617 where: short stacking energy: -138.635 Base-Backbone interact. energy: -0.591 local terms energy: -151.096455 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -429.705239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.705239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.843713 (E_RNA) where: Base-Base interactions energy: -302.319 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.016 local terms energy: -127.507918 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -438.515133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.515133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.715152 (E_RNA) where: Base-Base interactions energy: -294.149 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.121 local terms energy: -144.444899 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -440.034337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.034337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.411220 (E_RNA) where: Base-Base interactions energy: -310.836 where: short stacking energy: -132.690 Base-Backbone interact. energy: -0.142 local terms energy: -129.432384 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -422.566273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.566273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.809286 (E_RNA) where: Base-Base interactions energy: -292.539 where: short stacking energy: -124.503 Base-Backbone interact. energy: 0.537 local terms energy: -130.807562 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -400.992970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.992970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.277433 (E_RNA) where: Base-Base interactions energy: -284.559 where: short stacking energy: -123.266 Base-Backbone interact. energy: 1.084 local terms energy: -117.802462 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -360.769461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.769461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.354024 (E_RNA) where: Base-Base interactions energy: -243.447 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.432 local terms energy: -117.475068 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -29.700 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -388.147221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.147221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.878844 (E_RNA) where: Base-Base interactions energy: -272.056 where: short stacking energy: -115.265 Base-Backbone interact. energy: -0.789 local terms energy: -116.033657 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -33.481 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -493.353750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.353750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.581589 (E_RNA) where: Base-Base interactions energy: -342.156 where: short stacking energy: -154.808 Base-Backbone interact. energy: 0.126 local terms energy: -151.552095 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -43.530 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: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -463.874981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.874981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.000576 (E_RNA) where: Base-Base interactions energy: -311.923 where: short stacking energy: -143.143 Base-Backbone interact. energy: 0.073 local terms energy: -152.150772 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -447.052646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.052646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.291678 (E_RNA) where: Base-Base interactions energy: -304.906 where: short stacking energy: -132.528 Base-Backbone interact. energy: -0.152 local terms energy: -142.233329 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -453.425488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.425488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.748757 (E_RNA) where: Base-Base interactions energy: -312.192 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.439 local terms energy: -141.117323 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -436.899457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.899457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.135567 (E_RNA) where: Base-Base interactions energy: -300.090 where: short stacking energy: -134.101 Base-Backbone interact. energy: -0.828 local terms energy: -136.218167 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -42.972 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: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -424.766215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.766215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.030796 (E_RNA) where: Base-Base interactions energy: -282.363 where: short stacking energy: -122.642 Base-Backbone interact. energy: -0.113 local terms energy: -142.555324 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -34.451 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -434.412583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.412583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.778316 (E_RNA) where: Base-Base interactions energy: -297.287 where: short stacking energy: -141.476 Base-Backbone interact. energy: -0.264 local terms energy: -137.227026 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -39.936 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: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -402.042001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.042001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.421669 (E_RNA) where: Base-Base interactions energy: -267.582 where: short stacking energy: -118.021 Base-Backbone interact. energy: 0.270 local terms energy: -135.109332 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -32.515 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: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -397.062141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.062141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.603571 (E_RNA) where: Base-Base interactions energy: -277.975 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.209 local terms energy: -119.419368 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -33.608 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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -343.697749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.697749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.286185 (E_RNA) where: Base-Base interactions energy: -233.593 where: short stacking energy: -96.796 Base-Backbone interact. energy: -1.232 local terms energy: -109.460950 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -491.483357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.483357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.676938 (E_RNA) where: Base-Base interactions energy: -334.571 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.119 local terms energy: -156.987027 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -42.788 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: 407 Temperature: 0.950000 Total energy: -461.303923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.303923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.395737 (E_RNA) where: Base-Base interactions energy: -316.524 where: short stacking energy: -144.533 Base-Backbone interact. energy: -0.106 local terms energy: -144.765905 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -40.904 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -439.677435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.677435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.972263 (E_RNA) where: Base-Base interactions energy: -295.367 where: short stacking energy: -130.552 Base-Backbone interact. energy: -0.086 local terms energy: -144.519656 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -40.349 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: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -450.778008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.778008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.986633 (E_RNA) where: Base-Base interactions energy: -307.775 where: short stacking energy: -147.711 Base-Backbone interact. energy: 0.772 local terms energy: -143.983115 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -431.751903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.751903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.896607 (E_RNA) where: Base-Base interactions energy: -291.538 where: short stacking energy: -134.920 Base-Backbone interact. energy: -1.029 local terms energy: -139.329187 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -36.108 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -415.871137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.871137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.292951 (E_RNA) where: Base-Base interactions energy: -289.982 where: short stacking energy: -139.041 Base-Backbone interact. energy: -0.530 local terms energy: -125.781119 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -35.312 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: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -427.952341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.952341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.027700 (E_RNA) where: Base-Base interactions energy: -297.521 where: short stacking energy: -127.347 Base-Backbone interact. energy: -0.675 local terms energy: -129.831458 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -41.067 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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -411.833379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.833379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.339643 (E_RNA) where: Base-Base interactions energy: -288.410 where: short stacking energy: -120.268 Base-Backbone interact. energy: -1.297 local terms energy: -122.632510 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -34.697 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: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -399.380003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.380003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.549696 (E_RNA) where: Base-Base interactions energy: -281.431 where: short stacking energy: -127.782 Base-Backbone interact. energy: 0.756 local terms energy: -118.874708 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -38.042 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -359.941076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.941076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.283093 (E_RNA) where: Base-Base interactions energy: -235.224 where: short stacking energy: -94.641 Base-Backbone interact. energy: -0.318 local terms energy: -124.740447 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -25.752 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: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -471.511342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.511342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.079300 (E_RNA) where: Base-Base interactions energy: -317.781 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.558 local terms energy: -153.740266 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -41.164 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -482.456857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.456857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.580996 (E_RNA) where: Base-Base interactions energy: -333.665 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.962 local terms energy: -147.953474 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -451.340411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.340411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.483156 (E_RNA) where: Base-Base interactions energy: -304.838 where: short stacking energy: -131.722 Base-Backbone interact. energy: -0.634 local terms energy: -146.011220 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -437.126570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.126570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.466539 (E_RNA) where: Base-Base interactions energy: -289.494 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.091 local terms energy: -147.881530 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -39.525 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -425.269591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.269591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.353046 (E_RNA) where: Base-Base interactions energy: -285.560 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.768 local terms energy: -139.024349 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -37.322 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -437.513347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.513347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.063321 (E_RNA) where: Base-Base interactions energy: -304.537 where: short stacking energy: -139.435 Base-Backbone interact. energy: -0.993 local terms energy: -132.533021 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -411.711974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.711974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.957566 (E_RNA) where: Base-Base interactions energy: -276.919 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.412 local terms energy: -134.626833 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -407.141458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.141458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.483984 (E_RNA) where: Base-Base interactions energy: -270.533 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.230 local terms energy: -136.721103 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -33.087 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: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -407.602866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.602866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.411990 (E_RNA) where: Base-Base interactions energy: -273.114 where: short stacking energy: -112.635 Base-Backbone interact. energy: -0.183 local terms energy: -135.114984 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -34.778 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: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -353.410277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.410277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.294391 (E_RNA) where: Base-Base interactions energy: -235.762 where: short stacking energy: -103.855 Base-Backbone interact. energy: -0.809 local terms energy: -117.723797 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -29.128 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: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -460.341076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.341076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.527594 (E_RNA) where: Base-Base interactions energy: -309.455 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.717 local terms energy: -150.355445 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -484.198930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.198930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.471701 (E_RNA) where: Base-Base interactions energy: -334.372 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.512 local terms energy: -149.587751 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -41.383 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: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -466.036351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.036351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.166791 (E_RNA) where: Base-Base interactions energy: -314.448 where: short stacking energy: -140.704 Base-Backbone interact. energy: -0.079 local terms energy: -151.639896 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -43.115 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: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -447.680001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.680001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.695761 (E_RNA) where: Base-Base interactions energy: -302.634 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.083 local terms energy: -144.978718 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -435.709781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.709781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.803201 (E_RNA) where: Base-Base interactions energy: -290.168 where: short stacking energy: -130.961 Base-Backbone interact. energy: -1.025 local terms energy: -144.609662 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -436.181606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.181606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.300342 (E_RNA) where: Base-Base interactions energy: -299.923 where: short stacking energy: -138.146 Base-Backbone interact. energy: -0.013 local terms energy: -136.363453 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -38.142 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: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -419.752515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.752515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.251444 (E_RNA) where: Base-Base interactions energy: -286.888 where: short stacking energy: -131.340 Base-Backbone interact. energy: -0.751 local terms energy: -132.612208 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -406.142881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.142881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.545371 (E_RNA) where: Base-Base interactions energy: -277.758 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.423 local terms energy: -128.364813 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -401.296486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.296486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.766241 (E_RNA) where: Base-Base interactions energy: -267.529 where: short stacking energy: -113.266 Base-Backbone interact. energy: -0.009 local terms energy: -134.228466 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -32.271 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: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -352.835662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.835662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.279787 (E_RNA) where: Base-Base interactions energy: -232.268 where: short stacking energy: -101.259 Base-Backbone interact. energy: -0.358 local terms energy: -120.654343 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -28.191 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: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -495.516302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.516302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.728279 (E_RNA) where: Base-Base interactions energy: -340.708 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.261 local terms energy: -154.759600 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -477.776539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.776539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.836043 (E_RNA) where: Base-Base interactions energy: -323.210 where: short stacking energy: -148.503 Base-Backbone interact. energy: 0.344 local terms energy: -154.969558 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -464.937609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.937609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.431292 (E_RNA) where: Base-Base interactions energy: -313.087 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.808 local terms energy: -151.536342 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -42.187 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: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -449.437423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.437423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.549168 (E_RNA) where: Base-Base interactions energy: -305.811 where: short stacking energy: -136.852 Base-Backbone interact. energy: -1.153 local terms energy: -142.584751 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -437.423340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.423340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.440264 (E_RNA) where: Base-Base interactions energy: -299.762 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.276 local terms energy: -137.402808 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.017 (S_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: 410 Temperature: 1.150000 Total energy: -433.201040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.201040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.695545 (E_RNA) where: Base-Base interactions energy: -296.551 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.010 local terms energy: -137.134303 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -39.906 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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -424.483760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.483760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.505971 (E_RNA) where: Base-Base interactions energy: -296.269 where: short stacking energy: -135.242 Base-Backbone interact. energy: -0.332 local terms energy: -127.905255 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -40.034 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -397.172705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.172705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.222763 (E_RNA) where: Base-Base interactions energy: -269.766 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.447 local terms energy: -127.009063 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -373.182113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.182113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.388617 (E_RNA) where: Base-Base interactions energy: -259.580 where: short stacking energy: -108.812 Base-Backbone interact. energy: -0.141 local terms energy: -113.667147 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -30.204 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: 410 Temperature: 1.350000 Total energy: -384.208647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.208647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.456137 (E_RNA) where: Base-Base interactions energy: -263.463 where: short stacking energy: -117.590 Base-Backbone interact. energy: -0.062 local terms energy: -120.930741 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -30.270 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: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -487.176628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.176628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.435575 (E_RNA) where: Base-Base interactions energy: -331.239 where: short stacking energy: -147.247 Base-Backbone interact. energy: 0.403 local terms energy: -156.599689 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -467.473585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.473585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.757779 (E_RNA) where: Base-Base interactions energy: -312.381 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.626 local terms energy: -154.750937 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -462.011657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.011657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.219606 (E_RNA) where: Base-Base interactions energy: -310.680 where: short stacking energy: -139.468 Base-Backbone interact. energy: 0.018 local terms energy: -151.557704 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -449.716614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.716614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.921725 (E_RNA) where: Base-Base interactions energy: -302.397 where: short stacking energy: -131.972 Base-Backbone interact. energy: -1.247 local terms energy: -146.278506 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -35.195 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: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -439.204481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.204481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.236150 (E_RNA) where: Base-Base interactions energy: -299.734 where: short stacking energy: -137.251 Base-Backbone interact. energy: -0.661 local terms energy: -138.840856 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -440.792771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.792771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.052574 (E_RNA) where: Base-Base interactions energy: -294.351 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.004 local terms energy: -146.697184 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -428.266390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.266390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.754838 (E_RNA) where: Base-Base interactions energy: -287.460 where: short stacking energy: -126.866 Base-Backbone interact. energy: -0.070 local terms energy: -141.224897 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -405.065007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.065007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.943391 (E_RNA) where: Base-Base interactions energy: -273.124 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.115 local terms energy: -132.704195 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -398.031763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.031763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.518627 (E_RNA) where: Base-Base interactions energy: -284.430 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.347 local terms energy: -113.742044 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -27.561 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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -384.779583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.779583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.139938 (E_RNA) where: Base-Base interactions energy: -248.460 where: short stacking energy: -108.007 Base-Backbone interact. energy: 0.413 local terms energy: -137.092696 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -28.881 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: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -500.803415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.803415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.136843 (E_RNA) where: Base-Base interactions energy: -336.290 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.196 local terms energy: -164.650780 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -468.110395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.110395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.467444 (E_RNA) where: Base-Base interactions energy: -321.477 where: short stacking energy: -150.948 Base-Backbone interact. energy: -0.621 local terms energy: -146.368741 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -44.476 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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -452.303967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.303967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.372558 (E_RNA) where: Base-Base interactions energy: -297.560 where: short stacking energy: -127.175 Base-Backbone interact. energy: -0.531 local terms energy: -154.281471 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -437.304957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.304957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.497276 (E_RNA) where: Base-Base interactions energy: -300.118 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.587 local terms energy: -136.792215 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -40.745 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: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -442.551782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.551782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.652934 (E_RNA) where: Base-Base interactions energy: -299.936 where: short stacking energy: -127.616 Base-Backbone interact. energy: -0.215 local terms energy: -142.502001 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -44.514 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: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -435.263755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.263755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.572668 (E_RNA) where: Base-Base interactions energy: -296.742 where: short stacking energy: -136.154 Base-Backbone interact. energy: -0.105 local terms energy: -138.724828 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -36.069 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -416.007252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.007252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.405374 (E_RNA) where: Base-Base interactions energy: -285.807 where: short stacking energy: -130.015 Base-Backbone interact. energy: -0.127 local terms energy: -130.471005 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -399.630958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.630958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.757217 (E_RNA) where: Base-Base interactions energy: -264.609 where: short stacking energy: -112.075 Base-Backbone interact. energy: -1.214 local terms energy: -133.933440 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -395.954405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.954405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.306793 (E_RNA) where: Base-Base interactions energy: -280.769 where: short stacking energy: -128.461 Base-Backbone interact. energy: 0.041 local terms energy: -115.579026 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -37.636 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -413.961559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.961559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.299360 (E_RNA) where: Base-Base interactions energy: -280.042 where: short stacking energy: -125.506 Base-Backbone interact. energy: -0.045 local terms energy: -134.213134 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -38.280 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: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -493.392208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.392208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.514748 (E_RNA) where: Base-Base interactions energy: -340.935 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.514 local terms energy: -152.066366 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -469.544665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.544665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.767703 (E_RNA) where: Base-Base interactions energy: -316.308 where: short stacking energy: -147.094 Base-Backbone interact. energy: -0.460 local terms energy: -152.999273 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -41.826 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: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -470.465159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.465159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.765897 (E_RNA) where: Base-Base interactions energy: -315.456 where: short stacking energy: -146.291 Base-Backbone interact. energy: -0.008 local terms energy: -155.301223 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -47.786 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: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -461.703159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.703159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.834421 (E_RNA) where: Base-Base interactions energy: -311.240 where: short stacking energy: -145.556 Base-Backbone interact. energy: 1.173 local terms energy: -151.767147 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -440.032390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.032390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.510050 (E_RNA) where: Base-Base interactions energy: -297.575 where: short stacking energy: -134.904 Base-Backbone interact. energy: 0.690 local terms energy: -143.624711 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -41.778 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -437.127697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.127697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.490718 (E_RNA) where: Base-Base interactions energy: -295.412 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.025 local terms energy: -142.053881 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -418.125741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.125741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.532102 (E_RNA) where: Base-Base interactions energy: -284.945 where: short stacking energy: -122.596 Base-Backbone interact. energy: -0.176 local terms energy: -133.411436 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -380.660958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.660958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.685238 (E_RNA) where: Base-Base interactions energy: -252.177 where: short stacking energy: -103.914 Base-Backbone interact. energy: -0.884 local terms energy: -127.624578 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -27.983 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -403.116429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.116429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.296517 (E_RNA) where: Base-Base interactions energy: -278.925 where: short stacking energy: -125.991 Base-Backbone interact. energy: -0.888 local terms energy: -123.483477 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -39.370 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: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -393.111397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.111397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.733098 (E_RNA) where: Base-Base interactions energy: -264.159 where: short stacking energy: -117.070 Base-Backbone interact. energy: -0.224 local terms energy: -129.350523 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -36.660 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -486.156365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.156365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.569387 (E_RNA) where: Base-Base interactions energy: -332.194 where: short stacking energy: -144.030 Base-Backbone interact. energy: -1.353 local terms energy: -153.022358 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -461.383168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.383168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.463989 (E_RNA) where: Base-Base interactions energy: -310.314 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.146 local terms energy: -151.003201 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -41.022 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -455.714992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.714992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.977084 (E_RNA) where: Base-Base interactions energy: -305.917 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.020 local terms energy: -150.039768 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -460.899016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.899016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.063261 (E_RNA) where: Base-Base interactions energy: -317.840 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.441 local terms energy: -142.782025 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -429.302270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.302270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.441155 (E_RNA) where: Base-Base interactions energy: -291.211 where: short stacking energy: -131.653 Base-Backbone interact. energy: -0.658 local terms energy: -137.572055 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -38.484 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: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -422.713603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.713603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.012660 (E_RNA) where: Base-Base interactions energy: -282.494 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.252 local terms energy: -140.266430 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -35.540 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: 414 Temperature: 1.200000 Total energy: -423.191497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.191497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.433345 (E_RNA) where: Base-Base interactions energy: -300.591 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.639 local terms energy: -122.202820 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -37.781 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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -401.845469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.845469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.203939 (E_RNA) where: Base-Base interactions energy: -271.587 where: short stacking energy: -122.360 Base-Backbone interact. energy: -0.055 local terms energy: -130.562017 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -37.851 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: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -408.371916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.371916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.520072 (E_RNA) where: Base-Base interactions energy: -282.389 where: short stacking energy: -127.021 Base-Backbone interact. energy: -0.575 local terms energy: -125.555883 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -34.143 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -396.237860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.237860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.301004 (E_RNA) where: Base-Base interactions energy: -277.709 where: short stacking energy: -130.751 Base-Backbone interact. energy: -0.479 local terms energy: -118.112831 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -31.105 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -498.035314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.035314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.270892 (E_RNA) where: Base-Base interactions energy: -340.004 where: short stacking energy: -147.355 Base-Backbone interact. energy: -0.202 local terms energy: -158.065001 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -43.179 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -483.274254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.274254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.573183 (E_RNA) where: Base-Base interactions energy: -323.127 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.002 local terms energy: -160.444215 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -45.854 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: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -452.377282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.377282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.543012 (E_RNA) where: Base-Base interactions energy: -298.160 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.016 local terms energy: -154.366509 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -432.160704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.160704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.299035 (E_RNA) where: Base-Base interactions energy: -298.685 where: short stacking energy: -126.712 Base-Backbone interact. energy: -0.013 local terms energy: -133.600951 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -441.031164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.031164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.149372 (E_RNA) where: Base-Base interactions energy: -301.956 where: short stacking energy: -134.407 Base-Backbone interact. energy: -0.077 local terms energy: -139.116181 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -40.975 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -422.754080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.754080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.933352 (E_RNA) where: Base-Base interactions energy: -292.377 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.512 local terms energy: -130.043549 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -412.246252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.246252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.594387 (E_RNA) where: Base-Base interactions energy: -281.096 where: short stacking energy: -131.551 Base-Backbone interact. energy: -0.103 local terms energy: -131.395825 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -40.227 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: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -406.999262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.999262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.549916 (E_RNA) where: Base-Base interactions energy: -268.159 where: short stacking energy: -116.894 Base-Backbone interact. energy: -0.052 local terms energy: -139.339523 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -38.523 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: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -392.188442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.188442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.355525 (E_RNA) where: Base-Base interactions energy: -272.150 where: short stacking energy: -116.197 Base-Backbone interact. energy: -0.106 local terms energy: -120.099570 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -32.818 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -357.268373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.268373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.356599 (E_RNA) where: Base-Base interactions energy: -246.085 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.556 local terms energy: -110.715696 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -28.566 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -477.501692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.501692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.833529 (E_RNA) where: Base-Base interactions energy: -319.266 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.203 local terms energy: -158.365287 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -480.160486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.160486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.358972 (E_RNA) where: Base-Base interactions energy: -328.498 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.660 local terms energy: -151.201259 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -43.102 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: 416 Temperature: 1.000000 Total energy: -462.944623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.944623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.210611 (E_RNA) where: Base-Base interactions energy: -315.976 where: short stacking energy: -137.638 Base-Backbone interact. energy: -0.154 local terms energy: -147.080310 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -454.907461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.907461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.148622 (E_RNA) where: Base-Base interactions energy: -306.820 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.315 local terms energy: -148.013541 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -39.151 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: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -437.907697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.907697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.031359 (E_RNA) where: Base-Base interactions energy: -296.478 where: short stacking energy: -132.716 Base-Backbone interact. energy: 1.334 local terms energy: -142.887224 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -35.773 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -440.327523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.327523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.696910 (E_RNA) where: Base-Base interactions energy: -302.215 where: short stacking energy: -135.409 Base-Backbone interact. energy: 1.716 local terms energy: -140.198466 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -40.793 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: 416 Temperature: 1.200000 Total energy: -428.133063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.133063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.923856 (E_RNA) where: Base-Base interactions energy: -285.836 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.016 local terms energy: -143.072278 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -405.139758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.139758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.473711 (E_RNA) where: Base-Base interactions energy: -277.482 where: short stacking energy: -128.797 Base-Backbone interact. energy: -0.043 local terms energy: -127.948977 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -32.095 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -382.319807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.319807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.614872 (E_RNA) where: Base-Base interactions energy: -263.131 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.200 local terms energy: -119.284431 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -27.776 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -382.771841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.771841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.113475 (E_RNA) where: Base-Base interactions energy: -257.048 where: short stacking energy: -117.125 Base-Backbone interact. energy: -0.553 local terms energy: -125.512318 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -27.051 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: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -485.099378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.099378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.344647 (E_RNA) where: Base-Base interactions energy: -327.180 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.010 local terms energy: -158.154308 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -483.352080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.352080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.668766 (E_RNA) where: Base-Base interactions energy: -325.252 where: short stacking energy: -142.122 Base-Backbone interact. energy: -0.633 local terms energy: -157.784206 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -38.927 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -450.748115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.748115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.168727 (E_RNA) where: Base-Base interactions energy: -292.818 where: short stacking energy: -138.445 Base-Backbone interact. energy: -0.233 local terms energy: -158.117635 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -43.845 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: 417 Temperature: 1.050000 Total energy: -435.456088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.456088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.589901 (E_RNA) where: Base-Base interactions energy: -302.460 where: short stacking energy: -135.980 Base-Backbone interact. energy: -0.655 local terms energy: -132.474466 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -430.928064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.928064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.246082 (E_RNA) where: Base-Base interactions energy: -291.004 where: short stacking energy: -134.340 Base-Backbone interact. energy: -0.236 local terms energy: -140.005608 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -418.565032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.565032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.780132 (E_RNA) where: Base-Base interactions energy: -284.642 where: short stacking energy: -127.986 Base-Backbone interact. energy: -0.174 local terms energy: -133.965038 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -421.680296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.680296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.410635 (E_RNA) where: Base-Base interactions energy: -280.073 where: short stacking energy: -120.032 Base-Backbone interact. energy: -0.353 local terms energy: -141.984652 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -36.798 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -390.875515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.875515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.675754 (E_RNA) where: Base-Base interactions energy: -256.386 where: short stacking energy: -107.329 Base-Backbone interact. energy: -0.214 local terms energy: -135.074953 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -35.544 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: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -392.814924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.814924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.978890 (E_RNA) where: Base-Base interactions energy: -267.375 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.137 local terms energy: -125.466711 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -30.143 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: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -373.861536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.861536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.981055 (E_RNA) where: Base-Base interactions energy: -255.030 where: short stacking energy: -109.517 Base-Backbone interact. energy: -0.406 local terms energy: -118.545800 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -487.516788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.516788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.743866 (E_RNA) where: Base-Base interactions energy: -331.853 where: short stacking energy: -151.342 Base-Backbone interact. energy: 0.286 local terms energy: -156.176367 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -42.039 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: 418 Temperature: 0.950000 Total energy: -483.238401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.238401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.293513 (E_RNA) where: Base-Base interactions energy: -336.292 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.177 local terms energy: -146.824516 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -43.766 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: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -465.124308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.124308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.131700 (E_RNA) where: Base-Base interactions energy: -311.623 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.004 local terms energy: -153.505179 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -40.761 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: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -445.371278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.371278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.457346 (E_RNA) where: Base-Base interactions energy: -312.281 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.002 local terms energy: -133.174615 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -447.599280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.599280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.959889 (E_RNA) where: Base-Base interactions energy: -301.796 where: short stacking energy: -140.074 Base-Backbone interact. energy: -0.180 local terms energy: -145.984755 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -425.925899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.925899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.015225 (E_RNA) where: Base-Base interactions energy: -293.596 where: short stacking energy: -135.024 Base-Backbone interact. energy: 0.106 local terms energy: -132.525010 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -38.279 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -416.650616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.650616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.457122 (E_RNA) where: Base-Base interactions energy: -280.829 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.092 local terms energy: -136.536351 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -399.668457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.668457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.051694 (E_RNA) where: Base-Base interactions energy: -267.419 where: short stacking energy: -117.439 Base-Backbone interact. energy: -0.091 local terms energy: -132.541318 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -38.602 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -381.458029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.458029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.044552 (E_RNA) where: Base-Base interactions energy: -245.705 where: short stacking energy: -102.696 Base-Backbone interact. energy: -0.796 local terms energy: -135.543724 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -383.330206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.330206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.452509 (E_RNA) where: Base-Base interactions energy: -253.751 where: short stacking energy: -111.888 Base-Backbone interact. energy: -1.162 local terms energy: -129.539211 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -484.912240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.912240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.299707 (E_RNA) where: Base-Base interactions energy: -328.665 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.213 local terms energy: -156.421920 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -478.485886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.485886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.587975 (E_RNA) where: Base-Base interactions energy: -328.005 where: short stacking energy: -153.183 Base-Backbone interact. energy: 1.313 local terms energy: -151.896177 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -44.099 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -461.266698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.266698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.266698 (E_RNA) where: Base-Base interactions energy: -311.251 where: short stacking energy: -138.013 Base-Backbone interact. energy: 2.239 local terms energy: -152.254580 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -42.129 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -449.173570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.173570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.405072 (E_RNA) where: Base-Base interactions energy: -297.536 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.064 local terms energy: -151.804581 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -448.480780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.480780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.761843 (E_RNA) where: Base-Base interactions energy: -314.525 where: short stacking energy: -142.425 Base-Backbone interact. energy: 1.569 local terms energy: -135.805389 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -410.608287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.608287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.945507 (E_RNA) where: Base-Base interactions energy: -282.801 where: short stacking energy: -120.205 Base-Backbone interact. energy: 0.643 local terms energy: -128.787445 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -34.370 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: 419 Temperature: 1.200000 Total energy: -422.130817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.130817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.277486 (E_RNA) where: Base-Base interactions energy: -280.270 where: short stacking energy: -129.134 Base-Backbone interact. energy: -0.066 local terms energy: -141.941890 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -40.940 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: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -411.297191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.297191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.622074 (E_RNA) where: Base-Base interactions energy: -285.931 where: short stacking energy: -130.472 Base-Backbone interact. energy: -0.130 local terms energy: -125.561040 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -36.249 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -399.496059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.496059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.798215 (E_RNA) where: Base-Base interactions energy: -272.795 where: short stacking energy: -117.048 Base-Backbone interact. energy: -0.591 local terms energy: -126.412130 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -34.619 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -390.117844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.117844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.377316 (E_RNA) where: Base-Base interactions energy: -256.424 where: short stacking energy: -120.821 Base-Backbone interact. energy: -0.219 local terms energy: -133.734811 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -31.485 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: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -490.779755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.779755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.801681 (E_RNA) where: Base-Base interactions energy: -337.538 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.150 local terms energy: -153.112961 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -42.093 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -463.442161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.442161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.629043 (E_RNA) where: Base-Base interactions energy: -313.586 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.029 local terms energy: -150.013746 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -445.495871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.495871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.628119 (E_RNA) where: Base-Base interactions energy: -309.902 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.106 local terms energy: -135.619274 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -430.815997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.815997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.889393 (E_RNA) where: Base-Base interactions energy: -300.172 where: short stacking energy: -128.061 Base-Backbone interact. energy: -0.117 local terms energy: -130.601180 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -33.904 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -427.920273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.920273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.220322 (E_RNA) where: Base-Base interactions energy: -293.238 where: short stacking energy: -133.804 Base-Backbone interact. energy: -0.232 local terms energy: -134.750695 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -431.599535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.599535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.058521 (E_RNA) where: Base-Base interactions energy: -292.884 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.075 local terms energy: -139.099641 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -38.686 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: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -430.444039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.444039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.886641 (E_RNA) where: Base-Base interactions energy: -282.303 where: short stacking energy: -123.464 Base-Backbone interact. energy: -0.340 local terms energy: -148.244083 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -36.272 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: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -399.523265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.523265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.417097 (E_RNA) where: Base-Base interactions energy: -280.155 where: short stacking energy: -125.264 Base-Backbone interact. energy: -0.289 local terms energy: -119.973345 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -383.311705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.311705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.499275 (E_RNA) where: Base-Base interactions energy: -263.689 where: short stacking energy: -106.454 Base-Backbone interact. energy: -0.499 local terms energy: -119.311391 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -365.440727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.440727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.840559 (E_RNA) where: Base-Base interactions energy: -251.311 where: short stacking energy: -99.244 Base-Backbone interact. energy: -0.239 local terms energy: -114.290642 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -20.844 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: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -493.416191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.416191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.504177 (E_RNA) where: Base-Base interactions energy: -343.736 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.163 local terms energy: -149.604895 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -39.951 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -463.687875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.687875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.071560 (E_RNA) where: Base-Base interactions energy: -313.386 where: short stacking energy: -149.679 Base-Backbone interact. energy: -0.262 local terms energy: -150.423421 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -41.095 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: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -460.946428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.946428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.131080 (E_RNA) where: Base-Base interactions energy: -305.810 where: short stacking energy: -136.901 Base-Backbone interact. energy: -0.013 local terms energy: -155.307641 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -438.751308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.751308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.974508 (E_RNA) where: Base-Base interactions energy: -290.673 where: short stacking energy: -131.705 Base-Backbone interact. energy: -0.165 local terms energy: -148.136434 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -429.720299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.720299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.853867 (E_RNA) where: Base-Base interactions energy: -296.481 where: short stacking energy: -132.987 Base-Backbone interact. energy: 1.052 local terms energy: -134.424199 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -434.248930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.248930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.371464 (E_RNA) where: Base-Base interactions energy: -298.471 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.030 local terms energy: -135.870766 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -39.425 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -413.942453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.942453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.018200 (E_RNA) where: Base-Base interactions energy: -283.067 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.880 local terms energy: -130.071530 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -31.607 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: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -404.220725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.220725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.697885 (E_RNA) where: Base-Base interactions energy: -272.178 where: short stacking energy: -125.943 Base-Backbone interact. energy: -0.008 local terms energy: -132.512140 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -34.532 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: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -397.108059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.108059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.263280 (E_RNA) where: Base-Base interactions energy: -278.506 where: short stacking energy: -126.846 Base-Backbone interact. energy: -0.341 local terms energy: -118.416553 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -39.002 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: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -372.287065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.287065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442889 (E_RNA) where: Base-Base interactions energy: -251.212 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.029 local terms energy: -121.201920 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -23.785 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -492.260098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.260098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.308397 (E_RNA) where: Base-Base interactions energy: -336.299 where: short stacking energy: -149.372 Base-Backbone interact. energy: 0.594 local terms energy: -156.604086 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -472.220048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.220048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.593641 (E_RNA) where: Base-Base interactions energy: -321.313 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.464 local terms energy: -150.816161 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -45.386 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: 422 Temperature: 1.000000 Total energy: -457.678009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.678009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.931216 (E_RNA) where: Base-Base interactions energy: -314.158 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.153 local terms energy: -143.621061 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -440.292696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.292696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.519190 (E_RNA) where: Base-Base interactions energy: -298.298 where: short stacking energy: -139.171 Base-Backbone interact. energy: -0.516 local terms energy: -141.705230 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -39.345 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: 422 Temperature: 1.100000 Total energy: -433.156911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.156911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.209238 (E_RNA) where: Base-Base interactions energy: -295.080 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.063 local terms energy: -138.066416 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -40.897 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: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -427.273206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.273206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.576292 (E_RNA) where: Base-Base interactions energy: -285.375 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.151 local terms energy: -142.050600 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -36.216 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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -423.482221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.482221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.640432 (E_RNA) where: Base-Base interactions energy: -292.684 where: short stacking energy: -130.954 Base-Backbone interact. energy: -0.223 local terms energy: -130.734027 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -406.009921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.009921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.243435 (E_RNA) where: Base-Base interactions energy: -285.691 where: short stacking energy: -127.394 Base-Backbone interact. energy: 1.467 local terms energy: -122.020027 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -35.876 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -399.891918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.891918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.008572 (E_RNA) where: Base-Base interactions energy: -278.975 where: short stacking energy: -115.530 Base-Backbone interact. energy: 0.275 local terms energy: -121.308867 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -32.309 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -373.545328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.545328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.700147 (E_RNA) where: Base-Base interactions energy: -254.453 where: short stacking energy: -99.275 Base-Backbone interact. energy: -0.054 local terms energy: -119.194080 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -492.669887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.669887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.740325 (E_RNA) where: Base-Base interactions energy: -332.746 where: short stacking energy: -139.443 Base-Backbone interact. energy: 1.029 local terms energy: -161.023327 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -465.419321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.419321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.734237 (E_RNA) where: Base-Base interactions energy: -309.652 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.301 local terms energy: -155.781211 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -449.215689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.215689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.486304 (E_RNA) where: Base-Base interactions energy: -308.867 where: short stacking energy: -137.410 Base-Backbone interact. energy: -0.055 local terms energy: -140.564059 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -40.891 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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -448.439223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.439223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.640461 (E_RNA) where: Base-Base interactions energy: -295.402 where: short stacking energy: -133.391 Base-Backbone interact. energy: 0.031 local terms energy: -153.269594 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -37.796 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -428.432458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.432458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.511559 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.089 local terms energy: -128.105296 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -413.423043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.423043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.614023 (E_RNA) where: Base-Base interactions energy: -280.929 where: short stacking energy: -126.758 Base-Backbone interact. energy: -0.899 local terms energy: -131.786030 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -32.807 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: 423 Temperature: 1.200000 Total energy: -411.423419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.423419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.451835 (E_RNA) where: Base-Base interactions energy: -280.755 where: short stacking energy: -116.452 Base-Backbone interact. energy: 0.368 local terms energy: -131.064675 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -395.130065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.130065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.533198 (E_RNA) where: Base-Base interactions energy: -280.858 where: short stacking energy: -120.872 Base-Backbone interact. energy: -0.295 local terms energy: -114.379579 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -393.436600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.436600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.857220 (E_RNA) where: Base-Base interactions energy: -265.352 where: short stacking energy: -116.054 Base-Backbone interact. energy: -0.184 local terms energy: -128.321066 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -33.542 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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -372.433626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.433626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.977209 (E_RNA) where: Base-Base interactions energy: -261.550 where: short stacking energy: -112.757 Base-Backbone interact. energy: -0.168 local terms energy: -111.258888 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -35.595 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: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -468.638181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.638181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.787604 (E_RNA) where: Base-Base interactions energy: -322.958 where: short stacking energy: -145.439 Base-Backbone interact. energy: 0.145 local terms energy: -145.975123 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -41.503 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: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -478.976106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.976106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.246594 (E_RNA) where: Base-Base interactions energy: -325.852 where: short stacking energy: -143.475 Base-Backbone interact. energy: -1.155 local terms energy: -152.240009 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -449.973000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.973000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.411240 (E_RNA) where: Base-Base interactions energy: -300.948 where: short stacking energy: -135.529 Base-Backbone interact. energy: -0.658 local terms energy: -148.805571 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -447.876524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.876524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.041360 (E_RNA) where: Base-Base interactions energy: -301.945 where: short stacking energy: -143.559 Base-Backbone interact. energy: -0.038 local terms energy: -146.058078 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -432.968486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.968486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.374624 (E_RNA) where: Base-Base interactions energy: -291.381 where: short stacking energy: -123.865 Base-Backbone interact. energy: -0.042 local terms energy: -141.951700 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -40.652 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -391.867657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.867657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.153581 (E_RNA) where: Base-Base interactions energy: -273.059 where: short stacking energy: -116.269 Base-Backbone interact. energy: 1.541 local terms energy: -120.635635 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -24.874 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -421.753400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.753400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.114922 (E_RNA) where: Base-Base interactions energy: -289.858 where: short stacking energy: -129.670 Base-Backbone interact. energy: -0.141 local terms energy: -132.116097 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -36.858 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: 424 Temperature: 1.250000 Total energy: -403.042374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.042374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.451560 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -112.098 Base-Backbone interact. energy: -0.410 local terms energy: -136.540300 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -31.649 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -381.852528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.852528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.201750 (E_RNA) where: Base-Base interactions energy: -263.894 where: short stacking energy: -114.774 Base-Backbone interact. energy: -0.344 local terms energy: -117.964190 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -378.805156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.805156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.131861 (E_RNA) where: Base-Base interactions energy: -252.534 where: short stacking energy: -102.269 Base-Backbone interact. energy: -1.035 local terms energy: -125.562779 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -27.536 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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -470.263402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.602494 (E_RNA) where: Base-Base interactions energy: -326.841 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.085 local terms energy: -143.677212 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -40.755 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: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -466.568629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.568629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.867603 (E_RNA) where: Base-Base interactions energy: -313.198 where: short stacking energy: -144.880 Base-Backbone interact. energy: 1.317 local terms energy: -154.986138 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -43.705 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: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -465.514767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.514767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.600605 (E_RNA) where: Base-Base interactions energy: -320.830 where: short stacking energy: -136.156 Base-Backbone interact. energy: -0.133 local terms energy: -144.637815 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -451.038141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.038141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.270015 (E_RNA) where: Base-Base interactions energy: -299.110 where: short stacking energy: -140.843 Base-Backbone interact. energy: -0.068 local terms energy: -152.092372 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -426.337935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.337935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.501303 (E_RNA) where: Base-Base interactions energy: -287.506 where: short stacking energy: -127.617 Base-Backbone interact. energy: -0.651 local terms energy: -138.344054 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -422.706013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.706013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.932136 (E_RNA) where: Base-Base interactions energy: -289.192 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.126 local terms energy: -133.613721 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -396.687554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.687554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.996126 (E_RNA) where: Base-Base interactions energy: -273.979 where: short stacking energy: -120.722 Base-Backbone interact. energy: 0.067 local terms energy: -123.084029 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -32.541 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: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -374.637369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.637369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.601585 (E_RNA) where: Base-Base interactions energy: -247.129 where: short stacking energy: -109.528 Base-Backbone interact. energy: -0.183 local terms energy: -128.290049 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -403.771646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.771646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.884444 (E_RNA) where: Base-Base interactions energy: -287.945 where: short stacking energy: -124.257 Base-Backbone interact. energy: -0.513 local terms energy: -115.426847 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -32.070 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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -370.131336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.131336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.590600 (E_RNA) where: Base-Base interactions energy: -246.578 where: short stacking energy: -105.076 Base-Backbone interact. energy: -0.117 local terms energy: -123.895185 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -27.780 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -473.711513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.711513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.862967 (E_RNA) where: Base-Base interactions energy: -320.682 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.845 local terms energy: -152.336137 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -44.290 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: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -459.399232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.399232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.609484 (E_RNA) where: Base-Base interactions energy: -308.286 where: short stacking energy: -139.836 Base-Backbone interact. energy: 1.999 local terms energy: -153.321604 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -475.207758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.207758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.309980 (E_RNA) where: Base-Base interactions energy: -323.803 where: short stacking energy: -141.991 Base-Backbone interact. energy: -1.191 local terms energy: -150.316207 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -451.258043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.258043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.425451 (E_RNA) where: Base-Base interactions energy: -308.572 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.004 local terms energy: -142.849415 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -434.482760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.482760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.881722 (E_RNA) where: Base-Base interactions energy: -300.601 where: short stacking energy: -133.669 Base-Backbone interact. energy: -0.566 local terms energy: -133.714534 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -437.633229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.633229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.680234 (E_RNA) where: Base-Base interactions energy: -301.793 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.778 local terms energy: -135.108737 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -39.433 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: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -394.317442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.317442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.639997 (E_RNA) where: Base-Base interactions energy: -273.563 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.358 local terms energy: -120.719710 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -398.346862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.346862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.467762 (E_RNA) where: Base-Base interactions energy: -268.859 where: short stacking energy: -122.377 Base-Backbone interact. energy: -0.726 local terms energy: -128.882478 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -354.766609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.766609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.467362 (E_RNA) where: Base-Base interactions energy: -253.373 where: short stacking energy: -103.954 Base-Backbone interact. energy: 1.377 local terms energy: -103.471033 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -23.071 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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -378.643199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.643199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.751046 (E_RNA) where: Base-Base interactions energy: -256.466 where: short stacking energy: -112.142 Base-Backbone interact. energy: -0.273 local terms energy: -122.011253 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -34.776 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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -475.552543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.552543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.602111 (E_RNA) where: Base-Base interactions energy: -319.207 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.440 local terms energy: -155.954641 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -477.948777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.948777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.953273 (E_RNA) where: Base-Base interactions energy: -333.081 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.472 local terms energy: -144.400136 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -447.793938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.793938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.268910 (E_RNA) where: Base-Base interactions energy: -302.933 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.979 local terms energy: -144.357045 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -447.542963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.542963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.676726 (E_RNA) where: Base-Base interactions energy: -299.729 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.125 local terms energy: -147.822719 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -440.856636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.856636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.948955 (E_RNA) where: Base-Base interactions energy: -296.705 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.001 local terms energy: -144.243903 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -422.705156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.705156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.629479 (E_RNA) where: Base-Base interactions energy: -299.231 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.240 local terms energy: -124.159123 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -407.646653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.646653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.787491 (E_RNA) where: Base-Base interactions energy: -277.297 where: short stacking energy: -122.706 Base-Backbone interact. energy: -0.095 local terms energy: -130.394847 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -36.202 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: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -376.405806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.405806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.532142 (E_RNA) where: Base-Base interactions energy: -258.713 where: short stacking energy: -110.615 Base-Backbone interact. energy: -0.456 local terms energy: -117.363239 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -28.326 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: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -388.777945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.777945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.869923 (E_RNA) where: Base-Base interactions energy: -275.900 where: short stacking energy: -120.569 Base-Backbone interact. energy: 0.302 local terms energy: -113.271591 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -32.019 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -373.041871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.041871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.869469 (E_RNA) where: Base-Base interactions energy: -256.014 where: short stacking energy: -115.567 Base-Backbone interact. energy: -0.519 local terms energy: -117.336302 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -470.412242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.412242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.430177 (E_RNA) where: Base-Base interactions energy: -320.793 where: short stacking energy: -143.429 Base-Backbone interact. energy: -0.426 local terms energy: -149.211131 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -477.886238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.886238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.495614 (E_RNA) where: Base-Base interactions energy: -330.504 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.443 local terms energy: -147.549082 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -458.290166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.290166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.711704 (E_RNA) where: Base-Base interactions energy: -309.838 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.058 local terms energy: -148.816290 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -441.014902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.014902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.129203 (E_RNA) where: Base-Base interactions energy: -293.117 where: short stacking energy: -128.422 Base-Backbone interact. energy: -0.335 local terms energy: -147.676905 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -38.043 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: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -428.544948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.544948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.703605 (E_RNA) where: Base-Base interactions energy: -292.985 where: short stacking energy: -123.025 Base-Backbone interact. energy: -1.425 local terms energy: -134.293218 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -31.208 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -422.627211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.627211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.756115 (E_RNA) where: Base-Base interactions energy: -300.238 where: short stacking energy: -119.682 Base-Backbone interact. energy: 1.070 local terms energy: -123.588006 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -35.568 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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -399.912832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.912832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.080106 (E_RNA) where: Base-Base interactions energy: -279.474 where: short stacking energy: -121.462 Base-Backbone interact. energy: -1.141 local terms energy: -119.465251 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -31.979 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: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -385.667970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.667970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.991278 (E_RNA) where: Base-Base interactions energy: -260.398 where: short stacking energy: -115.163 Base-Backbone interact. energy: -0.131 local terms energy: -125.463010 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -29.459 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: 428 Temperature: 1.300000 Total energy: -394.600307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.600307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.956909 (E_RNA) where: Base-Base interactions energy: -259.996 where: short stacking energy: -125.902 Base-Backbone interact. energy: 1.263 local terms energy: -136.223620 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -41.696 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: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -379.466227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.466227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.576232 (E_RNA) where: Base-Base interactions energy: -264.263 where: short stacking energy: -110.845 Base-Backbone interact. energy: 0.427 local terms energy: -116.740664 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -481.891948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.891948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.226886 (E_RNA) where: Base-Base interactions energy: -320.418 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.117 local terms energy: -161.692388 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.093 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: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -478.088138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.088138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.112520 (E_RNA) where: Base-Base interactions energy: -332.705 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.585 local terms energy: -144.822020 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -38.552 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -448.428080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.428080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.750740 (E_RNA) where: Base-Base interactions energy: -306.338 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.048 local terms energy: -142.364265 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -34.588 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -452.816795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.816795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.117705 (E_RNA) where: Base-Base interactions energy: -312.839 where: short stacking energy: -136.655 Base-Backbone interact. energy: -0.214 local terms energy: -140.064966 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -448.108050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.108050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.153268 (E_RNA) where: Base-Base interactions energy: -308.450 where: short stacking energy: -132.732 Base-Backbone interact. energy: -1.205 local terms energy: -138.498743 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -42.729 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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -426.806100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.806100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.064221 (E_RNA) where: Base-Base interactions energy: -293.405 where: short stacking energy: -127.547 Base-Backbone interact. energy: 0.424 local terms energy: -134.083880 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -39.204 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: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -395.771136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.771136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.278725 (E_RNA) where: Base-Base interactions energy: -266.598 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.041 local terms energy: -129.639534 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -32.500 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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -387.095905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.095905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.318861 (E_RNA) where: Base-Base interactions energy: -253.574 where: short stacking energy: -107.022 Base-Backbone interact. energy: -0.054 local terms energy: -133.690669 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -28.140 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: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -374.583595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.583595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.917232 (E_RNA) where: Base-Base interactions energy: -244.824 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.085 local terms energy: -130.008111 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -25.859 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: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -377.989289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.989289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369977 (E_RNA) where: Base-Base interactions energy: -255.931 where: short stacking energy: -107.832 Base-Backbone interact. energy: -0.122 local terms energy: -122.316768 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -30.174 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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -484.356025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.356025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.770327 (E_RNA) where: Base-Base interactions energy: -323.996 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.567 local terms energy: -160.206807 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -474.133000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.133000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.605261 (E_RNA) where: Base-Base interactions energy: -331.959 where: short stacking energy: -140.049 Base-Backbone interact. energy: -0.285 local terms energy: -142.361352 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -40.530 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: 430 Temperature: 1.000000 Total energy: -462.504800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.504800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.727907 (E_RNA) where: Base-Base interactions energy: -312.418 where: short stacking energy: -151.450 Base-Backbone interact. energy: -1.900 local terms energy: -148.410391 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -42.785 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -448.839505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.839505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.886225 (E_RNA) where: Base-Base interactions energy: -299.344 where: short stacking energy: -130.476 Base-Backbone interact. energy: 2.948 local terms energy: -152.490777 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -41.734 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -443.991687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.991687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.233019 (E_RNA) where: Base-Base interactions energy: -301.712 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.675 local terms energy: -141.845363 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -427.904370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.904370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.992300 (E_RNA) where: Base-Base interactions energy: -284.772 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.091 local terms energy: -144.129494 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -39.293 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: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -413.178425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.178425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.325097 (E_RNA) where: Base-Base interactions energy: -276.181 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.091 local terms energy: -137.052409 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -34.584 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: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -392.538387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.538387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.734405 (E_RNA) where: Base-Base interactions energy: -261.287 where: short stacking energy: -111.909 Base-Backbone interact. energy: -0.089 local terms energy: -131.358871 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -30.833 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: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -370.109056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.109056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.394486 (E_RNA) where: Base-Base interactions energy: -242.565 where: short stacking energy: -104.681 Base-Backbone interact. energy: 0.636 local terms energy: -128.465315 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -371.575496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.575496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.958461 (E_RNA) where: Base-Base interactions energy: -260.830 where: short stacking energy: -107.945 Base-Backbone interact. energy: 0.955 local terms energy: -112.082931 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -26.992 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: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -476.262339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.262339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.554030 (E_RNA) where: Base-Base interactions energy: -321.260 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.287 local terms energy: -155.007300 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -44.616 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -474.887458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.887458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.987870 (E_RNA) where: Base-Base interactions energy: -316.908 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.177 local terms energy: -157.902832 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -46.287 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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -468.091084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.091084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.513044 (E_RNA) where: Base-Base interactions energy: -315.782 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.988 local terms energy: -151.742919 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -445.684279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.684279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.314700 (E_RNA) where: Base-Base interactions energy: -291.763 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.398 local terms energy: -154.153890 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -445.474148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.474148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.636738 (E_RNA) where: Base-Base interactions energy: -299.606 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.344 local terms energy: -145.686727 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -434.823374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.823374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.264944 (E_RNA) where: Base-Base interactions energy: -290.771 where: short stacking energy: -131.705 Base-Backbone interact. energy: -0.452 local terms energy: -144.042077 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -42.762 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -417.424027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.424027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.737876 (E_RNA) where: Base-Base interactions energy: -278.239 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.148 local terms energy: -139.351081 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -32.813 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: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -391.470722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.470722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.735064 (E_RNA) where: Base-Base interactions energy: -261.923 where: short stacking energy: -118.521 Base-Backbone interact. energy: 0.897 local terms energy: -130.709143 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -33.472 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -415.427292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.427292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.741862 (E_RNA) where: Base-Base interactions energy: -281.999 where: short stacking energy: -120.446 Base-Backbone interact. energy: 0.735 local terms energy: -134.477303 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -34.712 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: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -381.261935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.261935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.511325 (E_RNA) where: Base-Base interactions energy: -274.437 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.520 local terms energy: -106.554152 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -29.208 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -480.322346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.322346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.699683 (E_RNA) where: Base-Base interactions energy: -326.338 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.081 local terms energy: -154.281123 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -473.414575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.414575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.435902 (E_RNA) where: Base-Base interactions energy: -311.664 where: short stacking energy: -139.773 Base-Backbone interact. energy: 2.244 local terms energy: -164.014993 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -41.758 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: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -451.874477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.874477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.022044 (E_RNA) where: Base-Base interactions energy: -307.841 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.234 local terms energy: -143.947479 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -35.400 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: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -442.430830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.430830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.694236 (E_RNA) where: Base-Base interactions energy: -303.772 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.397 local terms energy: -138.525306 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -36.934 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: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -444.160063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.160063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.344280 (E_RNA) where: Base-Base interactions energy: -299.791 where: short stacking energy: -134.300 Base-Backbone interact. energy: -0.333 local terms energy: -144.220087 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -43.136 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: 432 Temperature: 1.150000 Total energy: -414.219864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.219864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.263721 (E_RNA) where: Base-Base interactions energy: -291.236 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.240 local terms energy: -122.787872 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -32.091 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -392.329083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.329083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.389879 (E_RNA) where: Base-Base interactions energy: -270.702 where: short stacking energy: -117.607 Base-Backbone interact. energy: -1.255 local terms energy: -120.432422 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -31.072 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: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -401.536468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.536468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.918711 (E_RNA) where: Base-Base interactions energy: -276.896 where: short stacking energy: -120.028 Base-Backbone interact. energy: -1.362 local terms energy: -123.661505 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -412.647315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.647315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.787281 (E_RNA) where: Base-Base interactions energy: -282.383 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.424 local terms energy: -129.979689 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -32.017 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: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -402.205380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.205380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.646122 (E_RNA) where: Base-Base interactions energy: -271.605 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.092 local terms energy: -130.948985 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -32.615 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: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -478.237686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.237686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.339922 (E_RNA) where: Base-Base interactions energy: -312.939 where: short stacking energy: -142.842 Base-Backbone interact. energy: -0.355 local terms energy: -165.045821 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -483.984332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.984332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.013402 (E_RNA) where: Base-Base interactions energy: -328.123 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.082 local terms energy: -155.808111 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -460.908429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.908429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.024458 (E_RNA) where: Base-Base interactions energy: -314.975 where: short stacking energy: -136.553 Base-Backbone interact. energy: -0.174 local terms energy: -145.875546 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -40.353 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -444.470495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.470495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.656055 (E_RNA) where: Base-Base interactions energy: -289.777 where: short stacking energy: -124.832 Base-Backbone interact. energy: -0.457 local terms energy: -154.422752 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -416.819112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.819112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.892046 (E_RNA) where: Base-Base interactions energy: -283.143 where: short stacking energy: -121.966 Base-Backbone interact. energy: 2.133 local terms energy: -135.882584 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -33.593 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: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -397.571817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.571817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.712672 (E_RNA) where: Base-Base interactions energy: -276.414 where: short stacking energy: -127.545 Base-Backbone interact. energy: -0.282 local terms energy: -121.016856 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -411.142582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.142582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.471268 (E_RNA) where: Base-Base interactions energy: -285.983 where: short stacking energy: -115.620 Base-Backbone interact. energy: -0.034 local terms energy: -125.454105 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -35.201 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -411.819354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.819354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.202849 (E_RNA) where: Base-Base interactions energy: -289.862 where: short stacking energy: -130.184 Base-Backbone interact. energy: -0.092 local terms energy: -122.249307 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -30.783 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -405.146110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.146110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.353093 (E_RNA) where: Base-Base interactions energy: -273.539 where: short stacking energy: -124.366 Base-Backbone interact. energy: -0.041 local terms energy: -131.773218 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -37.400 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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -368.895417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.895417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.395011 (E_RNA) where: Base-Base interactions energy: -251.452 where: short stacking energy: -101.448 Base-Backbone interact. energy: -1.341 local terms energy: -116.601836 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -22.915 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -486.175342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.175342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.257122 (E_RNA) where: Base-Base interactions energy: -327.685 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.843 local terms energy: -157.728563 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -41.219 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -468.741482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.741482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.874986 (E_RNA) where: Base-Base interactions energy: -321.887 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.001 local terms energy: -146.987026 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -44.047 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: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -465.316602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.316602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.537375 (E_RNA) where: Base-Base interactions energy: -320.298 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.687 local terms energy: -144.552008 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -44.523 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: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -454.042204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.042204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.350106 (E_RNA) where: Base-Base interactions energy: -306.681 where: short stacking energy: -144.777 Base-Backbone interact. energy: -0.003 local terms energy: -147.666389 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -38.976 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: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -431.580181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.580181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.825112 (E_RNA) where: Base-Base interactions energy: -283.396 where: short stacking energy: -133.961 Base-Backbone interact. energy: -1.122 local terms energy: -147.306684 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -420.215636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.215636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.244226 (E_RNA) where: Base-Base interactions energy: -295.142 where: short stacking energy: -143.011 Base-Backbone interact. energy: -0.490 local terms energy: -124.612358 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -430.014282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.014282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.268678 (E_RNA) where: Base-Base interactions energy: -296.106 where: short stacking energy: -132.127 Base-Backbone interact. energy: -0.022 local terms energy: -134.140219 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -41.365 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: 434 Temperature: 1.250000 Total energy: -403.635648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.635648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.169182 (E_RNA) where: Base-Base interactions energy: -269.386 where: short stacking energy: -115.781 Base-Backbone interact. energy: 1.434 local terms energy: -136.216345 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -38.966 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: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -389.972101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.972101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.300865 (E_RNA) where: Base-Base interactions energy: -272.325 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.121 local terms energy: -117.854770 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -35.077 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: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -375.102710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.102710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.693968 (E_RNA) where: Base-Base interactions energy: -265.460 where: short stacking energy: -115.838 Base-Backbone interact. energy: -0.852 local terms energy: -109.381655 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -32.035 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: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -483.956989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.956989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.091307 (E_RNA) where: Base-Base interactions energy: -331.161 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.125 local terms energy: -152.805938 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -45.806 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -477.850785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.850785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.024447 (E_RNA) where: Base-Base interactions energy: -318.836 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.294 local terms energy: -158.894346 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -455.259821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.259821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.477466 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -134.417 Base-Backbone interact. energy: -0.730 local terms energy: -146.006886 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -39.993 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: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -448.670193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.670193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.749317 (E_RNA) where: Base-Base interactions energy: -298.706 where: short stacking energy: -135.518 Base-Backbone interact. energy: -0.146 local terms energy: -149.897814 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -40.081 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: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -439.782199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.782199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.959342 (E_RNA) where: Base-Base interactions energy: -293.766 where: short stacking energy: -132.559 Base-Backbone interact. energy: -0.005 local terms energy: -146.188537 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -437.310572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.310572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.358732 (E_RNA) where: Base-Base interactions energy: -295.668 where: short stacking energy: -126.033 Base-Backbone interact. energy: -0.114 local terms energy: -141.576878 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -38.453 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: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -430.491104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.491104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.517632 (E_RNA) where: Base-Base interactions energy: -297.604 where: short stacking energy: -127.903 Base-Backbone interact. energy: -0.242 local terms energy: -132.670870 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -416.728763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.728763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.863048 (E_RNA) where: Base-Base interactions energy: -276.346 where: short stacking energy: -120.529 Base-Backbone interact. energy: -1.021 local terms energy: -139.496584 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -34.942 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: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -398.249412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.249412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.576392 (E_RNA) where: Base-Base interactions energy: -270.697 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.283 local terms energy: -127.595806 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -405.645743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.645743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.919898 (E_RNA) where: Base-Base interactions energy: -270.387 where: short stacking energy: -120.213 Base-Backbone interact. energy: -0.274 local terms energy: -135.258994 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -38.189 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -486.133031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.133031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.232947 (E_RNA) where: Base-Base interactions energy: -322.829 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.005 local terms energy: -163.398425 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -462.668509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.668509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.996853 (E_RNA) where: Base-Base interactions energy: -315.852 where: short stacking energy: -152.850 Base-Backbone interact. energy: -0.290 local terms energy: -146.855379 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.031 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: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -467.811115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.811115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.886490 (E_RNA) where: Base-Base interactions energy: -314.805 where: short stacking energy: -146.116 Base-Backbone interact. energy: -0.448 local terms energy: -152.634366 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -45.355 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: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -441.830711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.830711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.058312 (E_RNA) where: Base-Base interactions energy: -301.628 where: short stacking energy: -131.765 Base-Backbone interact. energy: -0.686 local terms energy: -139.744899 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -37.049 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -435.187303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.187303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.366150 (E_RNA) where: Base-Base interactions energy: -296.677 where: short stacking energy: -130.167 Base-Backbone interact. energy: 0.079 local terms energy: -138.768386 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -35.808 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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -423.066824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.066824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.288493 (E_RNA) where: Base-Base interactions energy: -282.840 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.022 local terms energy: -140.426127 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -33.872 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: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -429.894818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.894818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.445824 (E_RNA) where: Base-Base interactions energy: -295.882 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.184 local terms energy: -134.380297 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -412.518639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.518639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.607616 (E_RNA) where: Base-Base interactions energy: -275.878 where: short stacking energy: -116.200 Base-Backbone interact. energy: -0.025 local terms energy: -136.704969 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -41.807 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: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -390.194747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.194747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.323382 (E_RNA) where: Base-Base interactions energy: -263.383 where: short stacking energy: -111.672 Base-Backbone interact. energy: -0.263 local terms energy: -126.677154 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -32.503 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: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -392.956835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.956835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.469411 (E_RNA) where: Base-Base interactions energy: -260.556 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.365 local terms energy: -132.548585 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -30.489 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -483.717306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.717306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.906328 (E_RNA) where: Base-Base interactions energy: -326.830 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.279 local terms energy: -156.797182 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -460.286234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.286234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.373028 (E_RNA) where: Base-Base interactions energy: -300.672 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.094 local terms energy: -159.606522 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -42.790 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: 437 Temperature: 1.000000 Total energy: -466.235802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.235802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.467669 (E_RNA) where: Base-Base interactions energy: -319.873 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.158 local terms energy: -146.437289 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -455.324138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.324138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.758632 (E_RNA) where: Base-Base interactions energy: -318.325 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.483 local terms energy: -136.950480 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -42.166 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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -429.689958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.689958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.094781 (E_RNA) where: Base-Base interactions energy: -290.893 where: short stacking energy: -127.223 Base-Backbone interact. energy: -0.504 local terms energy: -138.697551 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -37.873 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -435.633408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.633408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.349556 (E_RNA) where: Base-Base interactions energy: -302.794 where: short stacking energy: -132.032 Base-Backbone interact. energy: -0.353 local terms energy: -133.202136 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -424.645742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.645742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.693157 (E_RNA) where: Base-Base interactions energy: -281.611 where: short stacking energy: -118.893 Base-Backbone interact. energy: -0.215 local terms energy: -142.867459 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -37.474 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -395.518910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.518910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.767911 (E_RNA) where: Base-Base interactions energy: -275.702 where: short stacking energy: -110.339 Base-Backbone interact. energy: -0.255 local terms energy: -119.810574 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -419.773313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.773313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.863504 (E_RNA) where: Base-Base interactions energy: -288.394 where: short stacking energy: -124.868 Base-Backbone interact. energy: 0.092 local terms energy: -131.561471 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -31.262 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: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -388.967607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.967607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.465513 (E_RNA) where: Base-Base interactions energy: -264.473 where: short stacking energy: -114.754 Base-Backbone interact. energy: 0.317 local terms energy: -125.309463 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -33.778 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: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -467.672119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.672119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.943244 (E_RNA) where: Base-Base interactions energy: -316.965 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.418 local terms energy: -150.559729 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -43.676 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -472.233768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.233768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.432692 (E_RNA) where: Base-Base interactions energy: -319.029 where: short stacking energy: -147.099 Base-Backbone interact. energy: -0.004 local terms energy: -153.399314 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -44.990 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -457.091608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.091608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.135697 (E_RNA) where: Base-Base interactions energy: -312.957 where: short stacking energy: -141.809 Base-Backbone interact. energy: -0.367 local terms energy: -143.811417 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -38.917 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: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -474.623826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.623826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.754186 (E_RNA) where: Base-Base interactions energy: -316.046 where: short stacking energy: -149.549 Base-Backbone interact. energy: -0.166 local terms energy: -158.542573 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -46.607 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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -439.389720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.389720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.603488 (E_RNA) where: Base-Base interactions energy: -301.432 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.094 local terms energy: -138.077897 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -36.399 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -413.680340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.680340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.765245 (E_RNA) where: Base-Base interactions energy: -271.602 where: short stacking energy: -115.842 Base-Backbone interact. energy: -0.720 local terms energy: -141.443239 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -33.931 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: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -417.893497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.893497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.056324 (E_RNA) where: Base-Base interactions energy: -288.876 where: short stacking energy: -129.423 Base-Backbone interact. energy: -0.433 local terms energy: -128.747632 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -37.028 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: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -385.237538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.237538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.324235 (E_RNA) where: Base-Base interactions energy: -261.770 where: short stacking energy: -110.346 Base-Backbone interact. energy: -0.061 local terms energy: -123.492797 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -31.400 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -397.636066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.636066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.818135 (E_RNA) where: Base-Base interactions energy: -274.441 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.720 local terms energy: -122.657384 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -31.487 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: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -386.024519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.024519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.236526 (E_RNA) where: Base-Base interactions energy: -272.177 where: short stacking energy: -118.370 Base-Backbone interact. energy: -0.342 local terms energy: -113.717559 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -32.717 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -484.353203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.353203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.479474 (E_RNA) where: Base-Base interactions energy: -322.656 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.733 local terms energy: -161.090893 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -473.520686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.520686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.624806 (E_RNA) where: Base-Base interactions energy: -325.534 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.087 local terms energy: -148.003184 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -457.826292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.826292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.005365 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.012 local terms energy: -139.101204 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -39.291 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -437.462588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.462588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.619449 (E_RNA) where: Base-Base interactions energy: -299.061 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.014 local terms energy: -138.544206 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -28.306 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: 439 Temperature: 1.100000 Total energy: -438.007543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.007543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.075979 (E_RNA) where: Base-Base interactions energy: -303.920 where: short stacking energy: -136.167 Base-Backbone interact. energy: -0.012 local terms energy: -134.143663 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -40.341 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: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -436.764573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.764573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.302249 (E_RNA) where: Base-Base interactions energy: -298.321 where: short stacking energy: -136.036 Base-Backbone interact. energy: 3.364 local terms energy: -142.345008 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -414.167082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.167082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.461203 (E_RNA) where: Base-Base interactions energy: -289.110 where: short stacking energy: -131.813 Base-Backbone interact. energy: -0.490 local terms energy: -124.861213 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -35.868 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -398.411347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.411347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.592339 (E_RNA) where: Base-Base interactions energy: -269.875 where: short stacking energy: -114.771 Base-Backbone interact. energy: -0.157 local terms energy: -128.560089 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -31.979 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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -409.876489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.876489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.421367 (E_RNA) where: Base-Base interactions energy: -285.263 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.038 local terms energy: -125.120659 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -34.603 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: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -373.813376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.813376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.412726 (E_RNA) where: Base-Base interactions energy: -258.101 where: short stacking energy: -107.265 Base-Backbone interact. energy: 0.268 local terms energy: -116.580159 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -29.286 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: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -486.350331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.350331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.545424 (E_RNA) where: Base-Base interactions energy: -334.435 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.589 local terms energy: -151.521573 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -43.741 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: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -466.893968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.893968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.974115 (E_RNA) where: Base-Base interactions energy: -316.909 where: short stacking energy: -147.898 Base-Backbone interact. energy: -0.658 local terms energy: -149.406357 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -39.566 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: 440 Temperature: 1.000000 Total energy: -456.447892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.447892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.526283 (E_RNA) where: Base-Base interactions energy: -304.728 where: short stacking energy: -134.449 Base-Backbone interact. energy: -0.047 local terms energy: -151.751112 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -43.105 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: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -453.093402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.093402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.276492 (E_RNA) where: Base-Base interactions energy: -307.505 where: short stacking energy: -138.039 Base-Backbone interact. energy: -0.246 local terms energy: -145.525528 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -36.703 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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -447.209746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.209746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.318213 (E_RNA) where: Base-Base interactions energy: -302.011 where: short stacking energy: -138.058 Base-Backbone interact. energy: 0.249 local terms energy: -145.555941 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -41.178 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -437.284520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.284520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.415293 (E_RNA) where: Base-Base interactions energy: -284.575 where: short stacking energy: -124.099 Base-Backbone interact. energy: -0.006 local terms energy: -152.833695 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -420.738036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.738036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.843290 (E_RNA) where: Base-Base interactions energy: -280.767 where: short stacking energy: -124.897 Base-Backbone interact. energy: -0.112 local terms energy: -139.964953 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -404.084246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.084246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.474031 (E_RNA) where: Base-Base interactions energy: -269.604 where: short stacking energy: -118.136 Base-Backbone interact. energy: -0.189 local terms energy: -134.681132 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -396.995385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.995385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.290711 (E_RNA) where: Base-Base interactions energy: -273.649 where: short stacking energy: -119.123 Base-Backbone interact. energy: 0.061 local terms energy: -123.702501 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -33.511 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -345.913093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.913093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.117036 (E_RNA) where: Base-Base interactions energy: -241.262 where: short stacking energy: -97.927 Base-Backbone interact. energy: -0.357 local terms energy: -104.498070 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -25.648 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -474.093766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.093766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.238193 (E_RNA) where: Base-Base interactions energy: -328.592 where: short stacking energy: -138.378 Base-Backbone interact. energy: -0.510 local terms energy: -145.136021 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -465.615918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.615918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.645964 (E_RNA) where: Base-Base interactions energy: -311.147 where: short stacking energy: -145.267 Base-Backbone interact. energy: 0.033 local terms energy: -154.531681 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -458.830721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.830721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.345871 (E_RNA) where: Base-Base interactions energy: -308.565 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.053 local terms energy: -150.727501 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -445.787118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.787118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.402606 (E_RNA) where: Base-Base interactions energy: -305.182 where: short stacking energy: -130.153 Base-Backbone interact. energy: 1.840 local terms energy: -143.061049 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -37.553 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: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -424.565580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.565580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.721042 (E_RNA) where: Base-Base interactions energy: -285.714 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.271 local terms energy: -138.736367 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -33.300 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: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -431.965858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.965858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.084527 (E_RNA) where: Base-Base interactions energy: -292.913 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.415 local terms energy: -138.756923 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -37.545 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: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -410.104023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.104023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.459152 (E_RNA) where: Base-Base interactions energy: -281.811 where: short stacking energy: -125.950 Base-Backbone interact. energy: -0.667 local terms energy: -127.980288 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -36.761 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: 441 Temperature: 1.250000 Total energy: -408.261851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.261851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.508232 (E_RNA) where: Base-Base interactions energy: -274.257 where: short stacking energy: -119.467 Base-Backbone interact. energy: 0.005 local terms energy: -134.256160 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -33.279 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -383.538159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.538159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.145367 (E_RNA) where: Base-Base interactions energy: -254.003 where: short stacking energy: -107.449 Base-Backbone interact. energy: -0.202 local terms energy: -129.941216 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -32.621 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: 441 Temperature: 1.350000 Total energy: -359.232843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.232843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.183407 (E_RNA) where: Base-Base interactions energy: -251.457 where: short stacking energy: -103.341 Base-Backbone interact. energy: -0.868 local terms energy: -107.857948 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -24.137 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: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -456.585766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.585766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.907258 (E_RNA) where: Base-Base interactions energy: -298.185 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.768 local terms energy: -157.954224 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -469.913129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.913129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.072789 (E_RNA) where: Base-Base interactions energy: -312.321 where: short stacking energy: -144.556 Base-Backbone interact. energy: -0.019 local terms energy: -157.733348 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -457.124301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.124301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.373480 (E_RNA) where: Base-Base interactions energy: -308.179 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.003 local terms energy: -149.190621 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -43.452 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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -451.998441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.998441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.284066 (E_RNA) where: Base-Base interactions energy: -308.103 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.633 local terms energy: -143.548039 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -443.068391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.068391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.407894 (E_RNA) where: Base-Base interactions energy: -297.707 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.132 local terms energy: -145.568657 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -39.010 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: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -426.628461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.628461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.822140 (E_RNA) where: Base-Base interactions energy: -291.542 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.813 local terms energy: -134.466735 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -412.836265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.836265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.873882 (E_RNA) where: Base-Base interactions energy: -284.866 where: short stacking energy: -131.484 Base-Backbone interact. energy: -0.768 local terms energy: -127.239963 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -33.819 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: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -393.281276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.281276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.422319 (E_RNA) where: Base-Base interactions energy: -267.080 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.230 local terms energy: -126.112349 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -26.790 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: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -385.589433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.589433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.901601 (E_RNA) where: Base-Base interactions energy: -246.527 where: short stacking energy: -106.501 Base-Backbone interact. energy: -0.124 local terms energy: -139.251122 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -36.754 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: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -348.238987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.238987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.664086 (E_RNA) where: Base-Base interactions energy: -234.058 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.261 local terms energy: -114.345189 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -28.176 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: 443 Temperature: 0.900000 Total energy: -466.944394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.944394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.176762 (E_RNA) where: Base-Base interactions energy: -309.127 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.024 local terms energy: -158.025708 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -471.626781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.626781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.714818 (E_RNA) where: Base-Base interactions energy: -320.221 where: short stacking energy: -151.484 Base-Backbone interact. energy: 0.107 local terms energy: -151.600971 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -46.200 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -462.786620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.786620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.007214 (E_RNA) where: Base-Base interactions energy: -316.926 where: short stacking energy: -148.102 Base-Backbone interact. energy: -0.542 local terms energy: -145.539736 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -42.769 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: 443 Temperature: 1.050000 Total energy: -442.584677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.584677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.754383 (E_RNA) where: Base-Base interactions energy: -304.158 where: short stacking energy: -127.813 Base-Backbone interact. energy: -0.267 local terms energy: -138.329240 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -38.671 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -416.027011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.027011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.080331 (E_RNA) where: Base-Base interactions energy: -276.220 where: short stacking energy: -118.280 Base-Backbone interact. energy: -0.266 local terms energy: -139.594604 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -33.994 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: 443 Temperature: 1.150000 Total energy: -430.358339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.358339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.832520 (E_RNA) where: Base-Base interactions energy: -290.763 where: short stacking energy: -125.119 Base-Backbone interact. energy: -0.014 local terms energy: -140.055088 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -30.621 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -418.017278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.017278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.265583 (E_RNA) where: Base-Base interactions energy: -287.554 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.047 local terms energy: -130.664985 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -36.446 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: 443 Temperature: 1.250000 Total energy: -404.972020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.972020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.041659 (E_RNA) where: Base-Base interactions energy: -277.248 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.077 local terms energy: -127.716593 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -30.421 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -373.782370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.782370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.544125 (E_RNA) where: Base-Base interactions energy: -253.979 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.258 local terms energy: -120.306970 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -356.525863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.525863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.864991 (E_RNA) where: Base-Base interactions energy: -246.086 where: short stacking energy: -104.990 Base-Backbone interact. energy: -0.149 local terms energy: -110.629781 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -23.528 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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -475.523172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.523172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.684541 (E_RNA) where: Base-Base interactions energy: -319.355 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.018 local terms energy: -156.311282 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -466.731674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.731674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.256925 (E_RNA) where: Base-Base interactions energy: -316.205 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.016 local terms energy: -151.035750 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -42.040 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -472.941662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.941662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.346228 (E_RNA) where: Base-Base interactions energy: -319.103 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.062 local terms energy: -154.181140 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -445.297297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.297297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.649368 (E_RNA) where: Base-Base interactions energy: -297.714 where: short stacking energy: -130.783 Base-Backbone interact. energy: -0.294 local terms energy: -147.640909 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -39.334 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: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -430.414371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.414371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.599999 (E_RNA) where: Base-Base interactions energy: -298.626 where: short stacking energy: -135.130 Base-Backbone interact. energy: -0.030 local terms energy: -131.944500 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -37.184 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -417.537496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.537496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.864094 (E_RNA) where: Base-Base interactions energy: -285.350 where: short stacking energy: -124.449 Base-Backbone interact. energy: -0.573 local terms energy: -131.941089 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -37.625 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: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -403.443294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.443294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.793993 (E_RNA) where: Base-Base interactions energy: -279.244 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.301 local terms energy: -124.248654 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -422.181820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.181820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.075936 (E_RNA) where: Base-Base interactions energy: -285.880 where: short stacking energy: -133.963 Base-Backbone interact. energy: 0.388 local terms energy: -137.584451 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -363.721657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.721657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.115572 (E_RNA) where: Base-Base interactions energy: -243.767 where: short stacking energy: -104.928 Base-Backbone interact. energy: -0.109 local terms energy: -120.239232 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -360.713296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.713296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.035245 (E_RNA) where: Base-Base interactions energy: -250.633 where: short stacking energy: -102.114 Base-Backbone interact. energy: -0.309 local terms energy: -110.093742 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -29.239 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: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -466.199916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.199916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.398895 (E_RNA) where: Base-Base interactions energy: -312.349 where: short stacking energy: -133.771 Base-Backbone interact. energy: -0.071 local terms energy: -153.979159 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -42.301 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: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -472.386117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.386117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.705633 (E_RNA) where: Base-Base interactions energy: -312.944 where: short stacking energy: -146.682 Base-Backbone interact. energy: -0.017 local terms energy: -159.743930 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.173 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -464.500231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.500231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.557169 (E_RNA) where: Base-Base interactions energy: -314.868 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.005 local terms energy: -149.684123 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -443.344706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.344706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.373732 (E_RNA) where: Base-Base interactions energy: -297.221 where: short stacking energy: -131.166 Base-Backbone interact. energy: -0.117 local terms energy: -146.035941 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -444.956541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.956541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.138522 (E_RNA) where: Base-Base interactions energy: -302.981 where: short stacking energy: -134.853 Base-Backbone interact. energy: -0.028 local terms energy: -142.129756 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -36.155 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -432.754097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.754097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.000601 (E_RNA) where: Base-Base interactions energy: -289.563 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.432 local terms energy: -143.005043 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -434.699342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.699342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.736564 (E_RNA) where: Base-Base interactions energy: -301.387 where: short stacking energy: -136.095 Base-Backbone interact. energy: -0.167 local terms energy: -133.181858 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -36.458 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: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -398.661460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.661460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.747017 (E_RNA) where: Base-Base interactions energy: -287.662 where: short stacking energy: -119.625 Base-Backbone interact. energy: -0.141 local terms energy: -110.943767 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -32.048 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: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -402.272924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.272924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.863865 (E_RNA) where: Base-Base interactions energy: -281.322 where: short stacking energy: -129.897 Base-Backbone interact. energy: -0.003 local terms energy: -121.538687 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -39.801 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -362.545862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.545862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.951521 (E_RNA) where: Base-Base interactions energy: -238.913 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.132 local terms energy: -123.906191 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -25.466 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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -467.139660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.139660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.337914 (E_RNA) where: Base-Base interactions energy: -324.283 where: short stacking energy: -146.723 Base-Backbone interact. energy: 0.304 local terms energy: -143.359187 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -461.165742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.165742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.265640 (E_RNA) where: Base-Base interactions energy: -313.959 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.728 local terms energy: -146.579114 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -40.403 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -452.955489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.955489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.091020 (E_RNA) where: Base-Base interactions energy: -300.869 where: short stacking energy: -135.020 Base-Backbone interact. energy: -0.692 local terms energy: -151.530577 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -40.980 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -483.492836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.492836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.551441 (E_RNA) where: Base-Base interactions energy: -329.511 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.140 local terms energy: -153.901039 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -456.911812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.911812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.092293 (E_RNA) where: Base-Base interactions energy: -304.315 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.547 local terms energy: -152.230420 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -427.408265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.408265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.552040 (E_RNA) where: Base-Base interactions energy: -285.805 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.729 local terms energy: -141.017797 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -36.366 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: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -410.916626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.916626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.669503 (E_RNA) where: Base-Base interactions energy: -288.154 where: short stacking energy: -121.796 Base-Backbone interact. energy: -1.556 local terms energy: -121.958765 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -30.151 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: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -400.116853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.116853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.391867 (E_RNA) where: Base-Base interactions energy: -276.005 where: short stacking energy: -116.100 Base-Backbone interact. energy: -0.315 local terms energy: -124.071894 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -398.383389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.383389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.977266 (E_RNA) where: Base-Base interactions energy: -284.414 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.164 local terms energy: -114.399306 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -32.036 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -382.561863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.561863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.579376 (E_RNA) where: Base-Base interactions energy: -258.068 where: short stacking energy: -105.357 Base-Backbone interact. energy: -0.647 local terms energy: -123.863782 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -31.077 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: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -480.779083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.779083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.979553 (E_RNA) where: Base-Base interactions energy: -332.495 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.094 local terms energy: -148.390278 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -41.541 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -454.564725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.564725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.647852 (E_RNA) where: Base-Base interactions energy: -305.411 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.163 local terms energy: -149.073312 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -447.406559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.406559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.556126 (E_RNA) where: Base-Base interactions energy: -296.318 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.042 local terms energy: -151.195968 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -446.720751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.720751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.787698 (E_RNA) where: Base-Base interactions energy: -296.111 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.006 local terms energy: -150.670754 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -41.130 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: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -443.668521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.668521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.864019 (E_RNA) where: Base-Base interactions energy: -295.601 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.218 local terms energy: -148.044358 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -42.808 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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -435.329159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.329159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.891896 (E_RNA) where: Base-Base interactions energy: -301.741 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.292 local terms energy: -133.858925 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -39.324 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: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -405.074182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.074182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.105526 (E_RNA) where: Base-Base interactions energy: -268.670 where: short stacking energy: -116.147 Base-Backbone interact. energy: -0.080 local terms energy: -136.355799 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -36.070 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: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -405.817391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.817391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.956920 (E_RNA) where: Base-Base interactions energy: -296.180 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.915 local terms energy: -108.862412 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -399.040306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.040306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.589672 (E_RNA) where: Base-Base interactions energy: -271.514 where: short stacking energy: -118.803 Base-Backbone interact. energy: -0.173 local terms energy: -127.902203 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -33.561 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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -379.046956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.046956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.275203 (E_RNA) where: Base-Base interactions energy: -260.996 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.474 local terms energy: -117.805925 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -464.113132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.113132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.575070 (E_RNA) where: Base-Base interactions energy: -311.788 where: short stacking energy: -144.274 Base-Backbone interact. energy: -0.093 local terms energy: -152.693709 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -447.573028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.573028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.625138 (E_RNA) where: Base-Base interactions energy: -302.324 where: short stacking energy: -138.497 Base-Backbone interact. energy: -1.013 local terms energy: -144.287502 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -450.807264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.807264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.220096 (E_RNA) where: Base-Base interactions energy: -298.263 where: short stacking energy: -133.802 Base-Backbone interact. energy: -1.044 local terms energy: -151.912860 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -38.707 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: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -435.200560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.200560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.305513 (E_RNA) where: Base-Base interactions energy: -301.000 where: short stacking energy: -131.573 Base-Backbone interact. energy: -0.026 local terms energy: -134.280228 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -438.279810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.279810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.415611 (E_RNA) where: Base-Base interactions energy: -313.056 where: short stacking energy: -137.021 Base-Backbone interact. energy: -0.111 local terms energy: -125.248767 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -38.781 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -433.850469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.850469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.021812 (E_RNA) where: Base-Base interactions energy: -291.711 where: short stacking energy: -129.067 Base-Backbone interact. energy: -0.376 local terms energy: -141.935607 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -40.699 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: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -398.966889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.966889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.183869 (E_RNA) where: Base-Base interactions energy: -288.356 where: short stacking energy: -129.298 Base-Backbone interact. energy: -0.291 local terms energy: -110.536676 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -404.559846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.559846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.571484 (E_RNA) where: Base-Base interactions energy: -277.117 where: short stacking energy: -128.733 Base-Backbone interact. energy: -0.122 local terms energy: -127.332597 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -408.122890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.122890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.197102 (E_RNA) where: Base-Base interactions energy: -285.987 where: short stacking energy: -117.384 Base-Backbone interact. energy: -0.069 local terms energy: -122.140451 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -31.594 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: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -373.192389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.192389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.074771 (E_RNA) where: Base-Base interactions energy: -257.253 where: short stacking energy: -110.129 Base-Backbone interact. energy: -0.102 local terms energy: -116.719219 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -29.671 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: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -466.883536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.883536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.110474 (E_RNA) where: Base-Base interactions energy: -314.331 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.263 local terms energy: -152.516090 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -43.822 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -472.727146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.727146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.149575 (E_RNA) where: Base-Base interactions energy: -313.137 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.557 local terms energy: -159.455686 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -41.974 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: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -456.474907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.474907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.537152 (E_RNA) where: Base-Base interactions energy: -304.080 where: short stacking energy: -136.255 Base-Backbone interact. energy: -0.577 local terms energy: -151.880104 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -37.825 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: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -452.022669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.022669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.118679 (E_RNA) where: Base-Base interactions energy: -310.470 where: short stacking energy: -138.377 Base-Backbone interact. energy: -0.027 local terms energy: -141.621230 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -43.087 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -447.167590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.167590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.331776 (E_RNA) where: Base-Base interactions energy: -303.314 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.012 local terms energy: -144.005415 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -37.600 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: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -405.542142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.542142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.974202 (E_RNA) where: Base-Base interactions energy: -275.806 where: short stacking energy: -119.519 Base-Backbone interact. energy: -0.099 local terms energy: -130.069004 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -35.034 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -425.103386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.103386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.142956 (E_RNA) where: Base-Base interactions energy: -296.557 where: short stacking energy: -128.090 Base-Backbone interact. energy: -0.095 local terms energy: -128.491210 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -38.091 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -421.579955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.579955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.820781 (E_RNA) where: Base-Base interactions energy: -278.700 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.608 local terms energy: -142.513166 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -37.493 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -402.714899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.714899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.126432 (E_RNA) where: Base-Base interactions energy: -281.261 where: short stacking energy: -121.616 Base-Backbone interact. energy: 2.107 local terms energy: -123.971870 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -32.928 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: 449 Temperature: 1.350000 Total energy: -366.102113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.102113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.515923 (E_RNA) where: Base-Base interactions energy: -252.706 where: short stacking energy: -107.667 Base-Backbone interact. energy: -0.037 local terms energy: -113.772840 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -28.677 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: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -474.551697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.551697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.065244 (E_RNA) where: Base-Base interactions energy: -321.691 where: short stacking energy: -150.183 Base-Backbone interact. energy: 0.537 local terms energy: -153.910402 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -39.140 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: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -458.736587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.736587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.891526 (E_RNA) where: Base-Base interactions energy: -307.100 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.015 local terms energy: -151.776832 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -454.621551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.621551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.846085 (E_RNA) where: Base-Base interactions energy: -300.183 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.230 local terms energy: -154.433001 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -448.197857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.197857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.306457 (E_RNA) where: Base-Base interactions energy: -305.253 where: short stacking energy: -130.134 Base-Backbone interact. energy: 0.570 local terms energy: -143.623633 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -39.807 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: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -436.181078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.181078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.892371 (E_RNA) where: Base-Base interactions energy: -291.734 where: short stacking energy: -132.713 Base-Backbone interact. energy: -0.743 local terms energy: -144.415994 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -438.907190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.907190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.081284 (E_RNA) where: Base-Base interactions energy: -293.010 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.012 local terms energy: -146.059013 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -42.717 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -409.236309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.236309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.481190 (E_RNA) where: Base-Base interactions energy: -274.154 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.100 local terms energy: -135.227125 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -406.628123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.628123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.819665 (E_RNA) where: Base-Base interactions energy: -285.660 where: short stacking energy: -119.333 Base-Backbone interact. energy: -0.715 local terms energy: -120.444955 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -31.691 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: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -367.017440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.017440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.257647 (E_RNA) where: Base-Base interactions energy: -252.461 where: short stacking energy: -101.057 Base-Backbone interact. energy: 1.339 local terms energy: -116.135816 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -23.645 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: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -390.627672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.627672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998241 (E_RNA) where: Base-Base interactions energy: -277.142 where: short stacking energy: -115.880 Base-Backbone interact. energy: -0.058 local terms energy: -113.799088 where: bonds (distance) C4'-P energy: -6.631 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -31.349 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -476.594165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.594165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.790998 (E_RNA) where: Base-Base interactions energy: -318.443 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.086 local terms energy: -158.261630 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -461.814534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.814534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.894027 (E_RNA) where: Base-Base interactions energy: -317.603 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.002 local terms energy: -144.288736 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -44.034 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -469.721936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.721936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.870980 (E_RNA) where: Base-Base interactions energy: -321.537 where: short stacking energy: -147.859 Base-Backbone interact. energy: -0.909 local terms energy: -147.425664 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -446.057612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.057612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.342578 (E_RNA) where: Base-Base interactions energy: -296.692 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.504 local terms energy: -149.146870 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -42.410 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -448.150286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.150286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.346330 (E_RNA) where: Base-Base interactions energy: -299.879 where: short stacking energy: -136.303 Base-Backbone interact. energy: -1.417 local terms energy: -147.049849 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -401.032543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.032543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089633 (E_RNA) where: Base-Base interactions energy: -266.728 where: short stacking energy: -113.525 Base-Backbone interact. energy: -1.542 local terms energy: -132.820271 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -29.425 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: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -418.933010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.933010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.579089 (E_RNA) where: Base-Base interactions energy: -280.875 where: short stacking energy: -125.984 Base-Backbone interact. energy: -0.366 local terms energy: -138.338384 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -42.262 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -363.057064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.057064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.544272 (E_RNA) where: Base-Base interactions energy: -253.828 where: short stacking energy: -105.881 Base-Backbone interact. energy: -0.144 local terms energy: -109.572059 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -394.477476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.477476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.170217 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -120.624 Base-Backbone interact. energy: -1.333 local terms energy: -127.872035 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -36.693 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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -378.690421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.690421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.890765 (E_RNA) where: Base-Base interactions energy: -258.579 where: short stacking energy: -109.538 Base-Backbone interact. energy: 1.187 local terms energy: -121.498695 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -27.776 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: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -482.700800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.700800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.789510 (E_RNA) where: Base-Base interactions energy: -321.641 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.078 local terms energy: -161.071042 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -472.983926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.983926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.188157 (E_RNA) where: Base-Base interactions energy: -320.890 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.217 local terms energy: -152.081225 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -47.238 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: 452 Temperature: 1.000000 Total energy: -465.890784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.890784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.995873 (E_RNA) where: Base-Base interactions energy: -316.406 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.609 local terms energy: -148.981066 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -45.262 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: 452 Temperature: 1.050000 Total energy: -435.012979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.012979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.077151 (E_RNA) where: Base-Base interactions energy: -305.633 where: short stacking energy: -133.666 Base-Backbone interact. energy: -0.307 local terms energy: -129.136873 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -36.261 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -439.278182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.278182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.499537 (E_RNA) where: Base-Base interactions energy: -297.209 where: short stacking energy: -127.658 Base-Backbone interact. energy: -0.028 local terms energy: -142.263013 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -36.730 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: 452 Temperature: 1.150000 Total energy: -416.946438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.946438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.181131 (E_RNA) where: Base-Base interactions energy: -281.174 where: short stacking energy: -115.425 Base-Backbone interact. energy: -0.090 local terms energy: -135.917489 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -31.683 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -435.266736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.266736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.359773 (E_RNA) where: Base-Base interactions energy: -300.115 where: short stacking energy: -136.402 Base-Backbone interact. energy: -0.654 local terms energy: -134.591139 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -37.354 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -390.061910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.061910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.760631 (E_RNA) where: Base-Base interactions energy: -267.073 where: short stacking energy: -119.147 Base-Backbone interact. energy: 0.610 local terms energy: -124.297539 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -32.291 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: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -412.449210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.449210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.849387 (E_RNA) where: Base-Base interactions energy: -283.415 where: short stacking energy: -131.163 Base-Backbone interact. energy: -0.048 local terms energy: -129.385687 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -43.009 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -392.442774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.442774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.564760 (E_RNA) where: Base-Base interactions energy: -259.240 where: short stacking energy: -112.881 Base-Backbone interact. energy: -1.318 local terms energy: -132.006972 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -30.781 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: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -483.342657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.342657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.472813 (E_RNA) where: Base-Base interactions energy: -317.948 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.047 local terms energy: -165.477145 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -476.401877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.401877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493537 (E_RNA) where: Base-Base interactions energy: -329.591 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.242 local terms energy: -146.660445 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -47.610 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -470.696519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.696519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.080117 (E_RNA) where: Base-Base interactions energy: -304.637 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.334 local terms energy: -166.108646 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -460.387490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.387490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.513662 (E_RNA) where: Base-Base interactions energy: -311.416 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.764 local terms energy: -148.333877 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -421.161538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.161538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.551736 (E_RNA) where: Base-Base interactions energy: -286.974 where: short stacking energy: -125.434 Base-Backbone interact. energy: -0.171 local terms energy: -134.406150 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -426.767975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.767975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.932949 (E_RNA) where: Base-Base interactions energy: -295.841 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.106 local terms energy: -130.986238 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -419.352164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.352164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.963948 (E_RNA) where: Base-Base interactions energy: -284.762 where: short stacking energy: -126.984 Base-Backbone interact. energy: -0.056 local terms energy: -135.145060 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -411.452035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.452035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.872487 (E_RNA) where: Base-Base interactions energy: -283.877 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.113 local terms energy: -127.882176 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -37.910 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: 453 Temperature: 1.300000 Total energy: -398.216473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.216473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.785062 (E_RNA) where: Base-Base interactions energy: -261.351 where: short stacking energy: -111.077 Base-Backbone interact. energy: -0.008 local terms energy: -137.425367 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -35.837 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: 453 Temperature: 1.350000 Total energy: -378.975848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.975848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.377824 (E_RNA) where: Base-Base interactions energy: -261.960 where: short stacking energy: -116.429 Base-Backbone interact. energy: -0.090 local terms energy: -117.327704 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -29.430 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: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -478.274457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.274457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.437988 (E_RNA) where: Base-Base interactions energy: -321.635 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.001 local terms energy: -156.802264 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -42.894 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: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -470.986201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.986201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.081769 (E_RNA) where: Base-Base interactions energy: -319.474 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.789 local terms energy: -150.818807 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -471.363470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.363470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.641436 (E_RNA) where: Base-Base interactions energy: -318.864 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.127 local terms energy: -152.650050 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -42.360 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: 454 Temperature: 1.050000 Total energy: -441.123306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.123306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.271905 (E_RNA) where: Base-Base interactions energy: -300.405 where: short stacking energy: -138.440 Base-Backbone interact. energy: 0.683 local terms energy: -141.550183 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -424.690186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.690186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.213993 (E_RNA) where: Base-Base interactions energy: -289.212 where: short stacking energy: -129.169 Base-Backbone interact. energy: -1.056 local terms energy: -134.946316 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -31.564 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: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -423.006831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.006831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.127699 (E_RNA) where: Base-Base interactions energy: -283.905 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.059 local terms energy: -139.163484 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -36.102 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: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -417.231026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.231026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.551337 (E_RNA) where: Base-Base interactions energy: -278.259 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.111 local terms energy: -139.181123 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -41.526 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -415.134732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.134732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.198204 (E_RNA) where: Base-Base interactions energy: -286.194 where: short stacking energy: -119.308 Base-Backbone interact. energy: -1.771 local terms energy: -127.232458 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -37.779 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -415.720608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.720608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.991622 (E_RNA) where: Base-Base interactions energy: -283.490 where: short stacking energy: -125.685 Base-Backbone interact. energy: -0.598 local terms energy: -131.903726 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -32.808 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: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -355.770498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.770498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.001076 (E_RNA) where: Base-Base interactions energy: -237.817 where: short stacking energy: -102.148 Base-Backbone interact. energy: -0.136 local terms energy: -118.048216 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -21.127 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -476.861605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.861605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.214313 (E_RNA) where: Base-Base interactions energy: -329.165 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.042 local terms energy: -148.006978 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -47.465 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -470.879420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.879420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.000310 (E_RNA) where: Base-Base interactions energy: -317.691 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.102 local terms energy: -153.206777 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -460.695171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.695171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.056558 (E_RNA) where: Base-Base interactions energy: -311.496 where: short stacking energy: -139.047 Base-Backbone interact. energy: 1.136 local terms energy: -150.695944 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -443.926970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.926970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.068792 (E_RNA) where: Base-Base interactions energy: -303.214 where: short stacking energy: -141.621 Base-Backbone interact. energy: -0.112 local terms energy: -140.742680 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -37.161 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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -454.666007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.666007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.698153 (E_RNA) where: Base-Base interactions energy: -309.485 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.021 local terms energy: -145.191704 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -431.682794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.682794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.717261 (E_RNA) where: Base-Base interactions energy: -288.500 where: short stacking energy: -127.827 Base-Backbone interact. energy: -1.270 local terms energy: -141.947202 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -37.001 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: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -407.721852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.721852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.080694 (E_RNA) where: Base-Base interactions energy: -273.101 where: short stacking energy: -128.513 Base-Backbone interact. energy: -0.860 local terms energy: -134.119446 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -434.809674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.809674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.125308 (E_RNA) where: Base-Base interactions energy: -302.761 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.083 local terms energy: -132.281499 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -38.908 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: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -411.465402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.465402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.397929 (E_RNA) where: Base-Base interactions energy: -279.825 where: short stacking energy: -124.489 Base-Backbone interact. energy: -1.069 local terms energy: -131.504339 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -390.157041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.157041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.229326 (E_RNA) where: Base-Base interactions energy: -263.440 where: short stacking energy: -110.578 Base-Backbone interact. energy: 2.838 local terms energy: -129.627402 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -34.955 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: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -479.533396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.533396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.797952 (E_RNA) where: Base-Base interactions energy: -318.421 where: short stacking energy: -145.110 Base-Backbone interact. energy: -0.007 local terms energy: -161.369310 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -471.785151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.785151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.994083 (E_RNA) where: Base-Base interactions energy: -313.363 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.008 local terms energy: -158.622322 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -458.323692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.323692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.466861 (E_RNA) where: Base-Base interactions energy: -302.719 where: short stacking energy: -141.794 Base-Backbone interact. energy: -0.804 local terms energy: -154.944066 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -44.693 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: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -443.792038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.792038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.226101 (E_RNA) where: Base-Base interactions energy: -296.712 where: short stacking energy: -131.415 Base-Backbone interact. energy: -0.805 local terms energy: -146.709256 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.203 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: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -431.289678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.289678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.863656 (E_RNA) where: Base-Base interactions energy: -293.817 where: short stacking energy: -135.369 Base-Backbone interact. energy: -0.078 local terms energy: -137.968891 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -448.564849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.564849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.724954 (E_RNA) where: Base-Base interactions energy: -310.956 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.124 local terms energy: -137.645347 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -43.669 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: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -417.836779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.836779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.935482 (E_RNA) where: Base-Base interactions energy: -294.661 where: short stacking energy: -113.076 Base-Backbone interact. energy: -1.142 local terms energy: -122.132248 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -35.185 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: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -403.097796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.097796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.567704 (E_RNA) where: Base-Base interactions energy: -285.602 where: short stacking energy: -128.685 Base-Backbone interact. energy: -1.040 local terms energy: -116.925599 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -32.228 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: 456 Temperature: 1.300000 Total energy: -396.413329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.413329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.490044 (E_RNA) where: Base-Base interactions energy: -273.128 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.354 local terms energy: -123.007861 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -30.085 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -367.974016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.974016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.443165 (E_RNA) where: Base-Base interactions energy: -253.180 where: short stacking energy: -113.855 Base-Backbone interact. energy: -1.473 local terms energy: -113.790689 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -25.199 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: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -478.335630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.335630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.417593 (E_RNA) where: Base-Base interactions energy: -327.753 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.172 local terms energy: -150.492484 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -40.570 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: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -474.503843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.503843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.756304 (E_RNA) where: Base-Base interactions energy: -317.453 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.697 local terms energy: -156.606945 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -454.280368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.280368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.281503 (E_RNA) where: Base-Base interactions energy: -314.192 where: short stacking energy: -134.614 Base-Backbone interact. energy: -0.890 local terms energy: -139.199825 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -443.229008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.229008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.355724 (E_RNA) where: Base-Base interactions energy: -305.648 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.272 local terms energy: -137.435417 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -436.751971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.751971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.001474 (E_RNA) where: Base-Base interactions energy: -292.486 where: short stacking energy: -128.693 Base-Backbone interact. energy: -1.518 local terms energy: -142.997398 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -433.079218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.079218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.333456 (E_RNA) where: Base-Base interactions energy: -291.240 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.137 local terms energy: -141.956639 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -38.349 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: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -412.547232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.547232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.987079 (E_RNA) where: Base-Base interactions energy: -283.636 where: short stacking energy: -120.387 Base-Backbone interact. energy: -0.902 local terms energy: -128.449619 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -410.614326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.614326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.087110 (E_RNA) where: Base-Base interactions energy: -294.155 where: short stacking energy: -128.302 Base-Backbone interact. energy: -0.156 local terms energy: -116.775546 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -396.359637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.359637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.499782 (E_RNA) where: Base-Base interactions energy: -274.887 where: short stacking energy: -108.765 Base-Backbone interact. energy: 1.368 local terms energy: -122.981175 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -32.956 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: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -370.171331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.171331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.467556 (E_RNA) where: Base-Base interactions energy: -243.689 where: short stacking energy: -102.775 Base-Backbone interact. energy: -0.066 local terms energy: -126.712465 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -30.038 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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -463.532907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.532907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.634739 (E_RNA) where: Base-Base interactions energy: -313.071 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.005 local terms energy: -150.558702 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -467.602942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.602942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.884847 (E_RNA) where: Base-Base interactions energy: -323.488 where: short stacking energy: -143.227 Base-Backbone interact. energy: -1.393 local terms energy: -143.003426 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -43.136 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -444.935918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.935918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.141953 (E_RNA) where: Base-Base interactions energy: -297.165 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.633 local terms energy: -147.344191 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -455.195336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.195336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.297324 (E_RNA) where: Base-Base interactions energy: -310.562 where: short stacking energy: -136.763 Base-Backbone interact. energy: 0.418 local terms energy: -145.153738 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -42.065 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: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -442.210281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.210281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.805928 (E_RNA) where: Base-Base interactions energy: -298.988 where: short stacking energy: -134.545 Base-Backbone interact. energy: -0.317 local terms energy: -143.500799 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -428.720239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.720239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.846118 (E_RNA) where: Base-Base interactions energy: -282.003 where: short stacking energy: -120.471 Base-Backbone interact. energy: -0.044 local terms energy: -146.799626 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -38.409 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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -434.054014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.054014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.314601 (E_RNA) where: Base-Base interactions energy: -302.845 where: short stacking energy: -137.851 Base-Backbone interact. energy: -0.419 local terms energy: -131.050864 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -410.814040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.814040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.960554 (E_RNA) where: Base-Base interactions energy: -275.404 where: short stacking energy: -127.035 Base-Backbone interact. energy: -0.082 local terms energy: -135.474502 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -38.848 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: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -399.362292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.362292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.513397 (E_RNA) where: Base-Base interactions energy: -272.853 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.548 local terms energy: -126.112552 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -32.190 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -394.489149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.489149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.598069 (E_RNA) where: Base-Base interactions energy: -275.631 where: short stacking energy: -120.105 Base-Backbone interact. energy: -0.873 local terms energy: -118.093938 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -33.378 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: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -470.275288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.275288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.474074 (E_RNA) where: Base-Base interactions energy: -319.793 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.252 local terms energy: -150.429175 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -43.361 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: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -465.018913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.018913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.158920 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.526 local terms energy: -151.423488 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -476.664615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.664615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.723128 (E_RNA) where: Base-Base interactions energy: -317.240 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.248 local terms energy: -159.235751 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -47.324 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: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -453.010161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.010161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.111717 (E_RNA) where: Base-Base interactions energy: -311.567 where: short stacking energy: -142.574 Base-Backbone interact. energy: -0.218 local terms energy: -141.327065 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -38.790 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: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -452.660974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.660974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.085935 (E_RNA) where: Base-Base interactions energy: -307.809 where: short stacking energy: -144.305 Base-Backbone interact. energy: -0.122 local terms energy: -145.155113 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -429.378582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.378582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.572866 (E_RNA) where: Base-Base interactions energy: -295.137 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.336 local terms energy: -134.099786 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -414.625782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.625782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.047681 (E_RNA) where: Base-Base interactions energy: -285.014 where: short stacking energy: -119.941 Base-Backbone interact. energy: 0.086 local terms energy: -130.120413 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -35.075 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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -407.224863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.224863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.047756 (E_RNA) where: Base-Base interactions energy: -278.258 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.468 local terms energy: -129.322192 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -35.152 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: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -393.891377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.891377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.479163 (E_RNA) where: Base-Base interactions energy: -263.324 where: short stacking energy: -120.528 Base-Backbone interact. energy: -0.283 local terms energy: -130.871472 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -33.628 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -387.571657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.571657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.671558 (E_RNA) where: Base-Base interactions energy: -263.996 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.701 local terms energy: -122.974124 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -33.819 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -472.479565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.479565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.624839 (E_RNA) where: Base-Base interactions energy: -312.404 where: short stacking energy: -142.029 Base-Backbone interact. energy: -0.022 local terms energy: -160.198774 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -44.785 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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -454.255303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.255303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.607599 (E_RNA) where: Base-Base interactions energy: -309.902 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.042 local terms energy: -144.663910 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -459.123895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.123895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.264162 (E_RNA) where: Base-Base interactions energy: -316.153 where: short stacking energy: -144.506 Base-Backbone interact. energy: -1.387 local terms energy: -141.724452 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -41.200 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: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -458.061369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.061369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.132505 (E_RNA) where: Base-Base interactions energy: -313.209 where: short stacking energy: -145.429 Base-Backbone interact. energy: 0.649 local terms energy: -145.572615 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -43.168 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: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -436.653133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.653133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.746682 (E_RNA) where: Base-Base interactions energy: -290.580 where: short stacking energy: -124.562 Base-Backbone interact. energy: -0.434 local terms energy: -145.732353 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -430.898203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.898203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.338587 (E_RNA) where: Base-Base interactions energy: -299.860 where: short stacking energy: -126.105 Base-Backbone interact. energy: -0.321 local terms energy: -131.158126 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -426.249223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.249223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.542520 (E_RNA) where: Base-Base interactions energy: -288.368 where: short stacking energy: -130.447 Base-Backbone interact. energy: 0.206 local terms energy: -138.380343 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -39.202 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: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -411.540005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.540005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.650033 (E_RNA) where: Base-Base interactions energy: -273.811 where: short stacking energy: -127.297 Base-Backbone interact. energy: -0.010 local terms energy: -137.829343 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -38.646 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: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -393.640791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.640791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.920204 (E_RNA) where: Base-Base interactions energy: -277.191 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.142 local terms energy: -116.586677 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -35.284 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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -381.261322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.261322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.350539 (E_RNA) where: Base-Base interactions energy: -274.221 where: short stacking energy: -119.753 Base-Backbone interact. energy: -1.070 local terms energy: -106.060298 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -31.947 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -471.008310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.008310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.131801 (E_RNA) where: Base-Base interactions energy: -322.354 where: short stacking energy: -141.694 Base-Backbone interact. energy: -0.175 local terms energy: -148.602989 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -462.922186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.922186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.240205 (E_RNA) where: Base-Base interactions energy: -310.960 where: short stacking energy: -141.097 Base-Backbone interact. energy: -0.439 local terms energy: -151.841056 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -41.586 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: 461 Temperature: 1.000000 Total energy: -449.255361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.255361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.412461 (E_RNA) where: Base-Base interactions energy: -305.549 where: short stacking energy: -147.523 Base-Backbone interact. energy: 0.175 local terms energy: -144.038729 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -38.893 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: 461 Temperature: 1.050000 Total energy: -452.362544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.362544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.453213 (E_RNA) where: Base-Base interactions energy: -302.901 where: short stacking energy: -140.856 Base-Backbone interact. energy: -0.104 local terms energy: -149.449012 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -41.182 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -440.901858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.901858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.485666 (E_RNA) where: Base-Base interactions energy: -286.706 where: short stacking energy: -125.240 Base-Backbone interact. energy: 0.788 local terms energy: -155.567675 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -40.491 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: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -419.326619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.326619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.391632 (E_RNA) where: Base-Base interactions energy: -288.534 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.258 local terms energy: -130.599110 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -428.791843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.791843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.855144 (E_RNA) where: Base-Base interactions energy: -300.734 where: short stacking energy: -124.941 Base-Backbone interact. energy: -0.572 local terms energy: -127.548872 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -396.834695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.834695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.956491 (E_RNA) where: Base-Base interactions energy: -280.592 where: short stacking energy: -118.054 Base-Backbone interact. energy: 0.461 local terms energy: -116.825170 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -28.110 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -408.759573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.759573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.212219 (E_RNA) where: Base-Base interactions energy: -282.281 where: short stacking energy: -115.423 Base-Backbone interact. energy: 2.452 local terms energy: -129.383568 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -31.011 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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -372.149141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.149141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.371166 (E_RNA) where: Base-Base interactions energy: -264.200 where: short stacking energy: -103.037 Base-Backbone interact. energy: -0.086 local terms energy: -108.085032 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -24.723 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: 462 Temperature: 0.900000 Total energy: -493.665534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.665534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.757141 (E_RNA) where: Base-Base interactions energy: -340.179 where: short stacking energy: -147.416 Base-Backbone interact. energy: 0.841 local terms energy: -154.419462 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -472.601830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.601830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.791570 (E_RNA) where: Base-Base interactions energy: -314.475 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.181 local terms energy: -158.135741 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -457.313135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.313135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.694882 (E_RNA) where: Base-Base interactions energy: -311.637 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.371 local terms energy: -145.686772 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -453.164075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.164075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.660331 (E_RNA) where: Base-Base interactions energy: -307.273 where: short stacking energy: -142.251 Base-Backbone interact. energy: -0.033 local terms energy: -146.353681 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -43.624 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -434.327591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.327591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.457788 (E_RNA) where: Base-Base interactions energy: -300.971 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.139 local terms energy: -133.348605 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -406.945287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.945287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.351343 (E_RNA) where: Base-Base interactions energy: -268.420 where: short stacking energy: -114.781 Base-Backbone interact. energy: -0.810 local terms energy: -138.121239 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -34.053 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: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -426.461575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.461575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.817641 (E_RNA) where: Base-Base interactions energy: -292.526 where: short stacking energy: -133.167 Base-Backbone interact. energy: 1.493 local terms energy: -135.785058 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -34.596 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: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -423.802362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.802362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.997099 (E_RNA) where: Base-Base interactions energy: -290.874 where: short stacking energy: -132.316 Base-Backbone interact. energy: -0.072 local terms energy: -133.050735 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -39.013 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -392.267464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.267464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.886417 (E_RNA) where: Base-Base interactions energy: -266.732 where: short stacking energy: -125.722 Base-Backbone interact. energy: -0.727 local terms energy: -125.427542 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -36.241 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -373.783320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.783320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.054381 (E_RNA) where: Base-Base interactions energy: -254.192 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.238 local terms energy: -119.623406 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -31.052 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: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -481.447545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.447545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.663650 (E_RNA) where: Base-Base interactions energy: -321.760 where: short stacking energy: -139.533 Base-Backbone interact. energy: -0.366 local terms energy: -159.537077 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -465.444804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.444804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.081855 (E_RNA) where: Base-Base interactions energy: -314.011 where: short stacking energy: -134.445 Base-Backbone interact. energy: -0.689 local terms energy: -151.382175 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -466.398209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.398209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.490829 (E_RNA) where: Base-Base interactions energy: -307.877 where: short stacking energy: -142.116 Base-Backbone interact. energy: 1.196 local terms energy: -159.809723 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -447.990841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.990841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.028519 (E_RNA) where: Base-Base interactions energy: -301.942 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.017 local terms energy: -146.069008 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -433.960338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.960338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.666596 (E_RNA) where: Base-Base interactions energy: -302.042 where: short stacking energy: -132.473 Base-Backbone interact. energy: 1.183 local terms energy: -133.807354 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -37.675 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: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -422.601481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.601481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.687696 (E_RNA) where: Base-Base interactions energy: -280.257 where: short stacking energy: -126.427 Base-Backbone interact. energy: -0.061 local terms energy: -142.369726 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -36.535 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: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -400.163484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.163484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.246196 (E_RNA) where: Base-Base interactions energy: -266.939 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.596 local terms energy: -132.710388 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -34.695 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: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -414.235944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.235944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.669513 (E_RNA) where: Base-Base interactions energy: -285.185 where: short stacking energy: -127.166 Base-Backbone interact. energy: -0.904 local terms energy: -128.581227 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -34.170 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: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -391.946161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.946161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.486926 (E_RNA) where: Base-Base interactions energy: -270.598 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.426 local terms energy: -121.463164 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -37.704 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: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -374.349178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.349178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.839591 (E_RNA) where: Base-Base interactions energy: -253.866 where: short stacking energy: -109.608 Base-Backbone interact. energy: -0.923 local terms energy: -120.050973 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -30.345 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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -473.193928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.193928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.262754 (E_RNA) where: Base-Base interactions energy: -322.592 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.056 local terms energy: -150.613978 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -473.755366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.755366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.973028 (E_RNA) where: Base-Base interactions energy: -320.140 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.001 local terms energy: -153.832620 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -46.463 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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -464.945833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.945833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.163230 (E_RNA) where: Base-Base interactions energy: -308.987 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.138 local terms energy: -156.038662 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -37.541 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: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -449.948365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.948365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.455498 (E_RNA) where: Base-Base interactions energy: -302.790 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.692 local terms energy: -146.973419 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -40.720 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: 464 Temperature: 1.100000 Total energy: -454.677316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.677316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.182065 (E_RNA) where: Base-Base interactions energy: -306.191 where: short stacking energy: -134.659 Base-Backbone interact. energy: -0.466 local terms energy: -148.524517 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -37.594 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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -418.396781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.396781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.582204 (E_RNA) where: Base-Base interactions energy: -285.917 where: short stacking energy: -134.938 Base-Backbone interact. energy: 2.681 local terms energy: -135.346526 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -39.208 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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -430.027680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.027680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.480193 (E_RNA) where: Base-Base interactions energy: -299.111 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.280 local terms energy: -131.089524 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -401.014619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.014619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.344950 (E_RNA) where: Base-Base interactions energy: -279.400 where: short stacking energy: -123.769 Base-Backbone interact. energy: -0.141 local terms energy: -121.803829 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -386.148778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.148778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.627488 (E_RNA) where: Base-Base interactions energy: -255.866 where: short stacking energy: -107.723 Base-Backbone interact. energy: -0.032 local terms energy: -130.729387 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -30.859 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: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -358.265977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.265977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.715855 (E_RNA) where: Base-Base interactions energy: -249.033 where: short stacking energy: -107.689 Base-Backbone interact. energy: -0.529 local terms energy: -109.154247 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -26.375 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -480.820965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.820965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.031696 (E_RNA) where: Base-Base interactions energy: -322.795 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.111 local terms energy: -158.125363 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -43.931 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: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -466.757006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.757006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.120879 (E_RNA) where: Base-Base interactions energy: -316.836 where: short stacking energy: -142.497 Base-Backbone interact. energy: -0.033 local terms energy: -150.251987 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -43.648 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: 465 Temperature: 1.000000 Total energy: -455.120001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.120001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.341560 (E_RNA) where: Base-Base interactions energy: -311.016 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.112 local terms energy: -144.213575 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -446.157772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.157772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.302395 (E_RNA) where: Base-Base interactions energy: -296.499 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.351 local terms energy: -149.451792 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -38.363 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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -445.380480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.380480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.633930 (E_RNA) where: Base-Base interactions energy: -301.575 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.187 local terms energy: -143.871644 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -417.864540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.864540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.167593 (E_RNA) where: Base-Base interactions energy: -284.949 where: short stacking energy: -123.290 Base-Backbone interact. energy: -1.317 local terms energy: -131.901430 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -38.188 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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -414.999092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.999092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.125300 (E_RNA) where: Base-Base interactions energy: -273.730 where: short stacking energy: -117.991 Base-Backbone interact. energy: -0.785 local terms energy: -140.610747 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -35.399 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -404.804094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.804094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.204386 (E_RNA) where: Base-Base interactions energy: -275.329 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.303 local terms energy: -129.571979 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -386.804417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.804417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297594 (E_RNA) where: Base-Base interactions energy: -265.534 where: short stacking energy: -121.044 Base-Backbone interact. energy: -0.802 local terms energy: -120.961823 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -31.963 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -359.113012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.113012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.524344 (E_RNA) where: Base-Base interactions energy: -240.159 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.200 local terms energy: -119.164952 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -23.044 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -481.770020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.770020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.936910 (E_RNA) where: Base-Base interactions energy: -325.586 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.010 local terms energy: -156.340738 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -46.518 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: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -471.243418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.243418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.370158 (E_RNA) where: Base-Base interactions energy: -317.284 where: short stacking energy: -150.859 Base-Backbone interact. energy: -0.006 local terms energy: -154.080185 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -44.303 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -460.831992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.831992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.092188 (E_RNA) where: Base-Base interactions energy: -308.167 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.161 local terms energy: -152.763980 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -433.826340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.826340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.146168 (E_RNA) where: Base-Base interactions energy: -290.884 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.640 local terms energy: -142.622521 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -441.439744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.439744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.642503 (E_RNA) where: Base-Base interactions energy: -301.708 where: short stacking energy: -131.458 Base-Backbone interact. energy: -0.468 local terms energy: -139.466629 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -423.505428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.505428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.284354 (E_RNA) where: Base-Base interactions energy: -287.801 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.448 local terms energy: -136.035434 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -39.643 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: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -409.737944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.737944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.385454 (E_RNA) where: Base-Base interactions energy: -273.915 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.029 local terms energy: -136.441936 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -36.108 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: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -408.976812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.976812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.317964 (E_RNA) where: Base-Base interactions energy: -287.228 where: short stacking energy: -126.515 Base-Backbone interact. energy: -0.112 local terms energy: -121.977921 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -38.546 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -395.320418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.320418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.502178 (E_RNA) where: Base-Base interactions energy: -270.371 where: short stacking energy: -115.868 Base-Backbone interact. energy: -0.076 local terms energy: -125.055483 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -31.243 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: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -351.421744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.421744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.003622 (E_RNA) where: Base-Base interactions energy: -229.344 where: short stacking energy: -97.009 Base-Backbone interact. energy: -0.891 local terms energy: -121.767811 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -24.476 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: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -463.980273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.980273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.150834 (E_RNA) where: Base-Base interactions energy: -310.279 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.762 local terms energy: -153.109072 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -469.226848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.226848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.421902 (E_RNA) where: Base-Base interactions energy: -317.873 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.308 local terms energy: -151.241712 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -458.308597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.308597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.970977 (E_RNA) where: Base-Base interactions energy: -305.907 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.102 local terms energy: -152.961474 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -44.263 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: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -454.036537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.036537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.384410 (E_RNA) where: Base-Base interactions energy: -305.690 where: short stacking energy: -131.927 Base-Backbone interact. energy: -0.671 local terms energy: -148.023892 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -39.295 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: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -439.265769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.265769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.718645 (E_RNA) where: Base-Base interactions energy: -299.254 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.160 local terms energy: -140.304731 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -426.856880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.856880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.041543 (E_RNA) where: Base-Base interactions energy: -301.108 where: short stacking energy: -138.888 Base-Backbone interact. energy: 3.393 local terms energy: -129.327345 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -37.646 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: 467 Temperature: 1.200000 Total energy: -413.713515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.713515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.077634 (E_RNA) where: Base-Base interactions energy: -286.716 where: short stacking energy: -128.922 Base-Backbone interact. energy: -0.804 local terms energy: -126.558075 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -380.196514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.196514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.460809 (E_RNA) where: Base-Base interactions energy: -261.784 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.796 local terms energy: -117.880622 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -30.707 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: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -384.971506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.971506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.016553 (E_RNA) where: Base-Base interactions energy: -261.180 where: short stacking energy: -111.612 Base-Backbone interact. energy: -0.422 local terms energy: -123.414151 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -31.857 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: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -340.832013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.832013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.145270 (E_RNA) where: Base-Base interactions energy: -236.957 where: short stacking energy: -102.938 Base-Backbone interact. energy: -1.472 local terms energy: -102.716428 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -22.662 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: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -468.671611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.671611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.949179 (E_RNA) where: Base-Base interactions energy: -314.519 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.071 local terms energy: -154.359113 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -42.609 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -460.182290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.182290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.392557 (E_RNA) where: Base-Base interactions energy: -313.243 where: short stacking energy: -141.124 Base-Backbone interact. energy: -0.897 local terms energy: -146.252838 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -454.659818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.659818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.958584 (E_RNA) where: Base-Base interactions energy: -298.703 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.091 local terms energy: -156.164415 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -42.885 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: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -461.571259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.571259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.699296 (E_RNA) where: Base-Base interactions energy: -316.072 where: short stacking energy: -148.296 Base-Backbone interact. energy: -0.244 local terms energy: -145.383469 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -45.327 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: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -425.995084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.995084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.301030 (E_RNA) where: Base-Base interactions energy: -285.175 where: short stacking energy: -128.153 Base-Backbone interact. energy: -0.039 local terms energy: -141.087469 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -420.408426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.408426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.492913 (E_RNA) where: Base-Base interactions energy: -294.722 where: short stacking energy: -121.489 Base-Backbone interact. energy: 0.956 local terms energy: -126.726867 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -399.942924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.942924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.128380 (E_RNA) where: Base-Base interactions energy: -276.242 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.151 local terms energy: -123.735247 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -33.178 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: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -370.868570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.868570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.143215 (E_RNA) where: Base-Base interactions energy: -251.544 where: short stacking energy: -109.455 Base-Backbone interact. energy: -1.342 local terms energy: -118.257328 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -405.305457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.305457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.580850 (E_RNA) where: Base-Base interactions energy: -270.319 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.110 local terms energy: -135.151744 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -35.966 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: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -377.086011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.086011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.332077 (E_RNA) where: Base-Base interactions energy: -265.844 where: short stacking energy: -111.296 Base-Backbone interact. energy: -0.165 local terms energy: -111.323328 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -10.963 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -35.623 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -468.734784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.734784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.948099 (E_RNA) where: Base-Base interactions energy: -310.216 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.043 local terms energy: -158.689055 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -457.669056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.669056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.976546 (E_RNA) where: Base-Base interactions energy: -310.412 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.175 local terms energy: -147.388917 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -444.257568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.257568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.580146 (E_RNA) where: Base-Base interactions energy: -299.338 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.290 local terms energy: -144.952492 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -448.871505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.871505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.116360 (E_RNA) where: Base-Base interactions energy: -299.288 where: short stacking energy: -141.122 Base-Backbone interact. energy: -0.558 local terms energy: -149.270059 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -447.135519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.135519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.332604 (E_RNA) where: Base-Base interactions energy: -309.913 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.038 local terms energy: -137.382312 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -40.230 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: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -417.099682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.099682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.601188 (E_RNA) where: Base-Base interactions energy: -290.439 where: short stacking energy: -126.853 Base-Backbone interact. energy: -0.399 local terms energy: -126.763054 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -396.681895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.681895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.955071 (E_RNA) where: Base-Base interactions energy: -266.059 where: short stacking energy: -120.323 Base-Backbone interact. energy: -1.904 local terms energy: -128.992368 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -407.967851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.967851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.159131 (E_RNA) where: Base-Base interactions energy: -283.070 where: short stacking energy: -120.360 Base-Backbone interact. energy: -0.310 local terms energy: -124.779296 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -37.848 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: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -357.481229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.481229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.774241 (E_RNA) where: Base-Base interactions energy: -246.063 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.840 local terms energy: -110.871424 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -22.549 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: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -405.860872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.860872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.427371 (E_RNA) where: Base-Base interactions energy: -284.064 where: short stacking energy: -122.318 Base-Backbone interact. energy: -0.777 local terms energy: -121.585920 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -483.272200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.272200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.401360 (E_RNA) where: Base-Base interactions energy: -324.290 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.260 local terms energy: -158.851521 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -474.510409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.510409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.682669 (E_RNA) where: Base-Base interactions energy: -318.128 where: short stacking energy: -146.632 Base-Backbone interact. energy: -0.171 local terms energy: -156.384202 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -457.676120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.676120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.109496 (E_RNA) where: Base-Base interactions energy: -309.725 where: short stacking energy: -140.116 Base-Backbone interact. energy: 0.831 local terms energy: -149.215349 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -43.558 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: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -433.113163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.113163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.339673 (E_RNA) where: Base-Base interactions energy: -299.868 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.086 local terms energy: -133.385719 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -37.394 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: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -429.579628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.579628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.679359 (E_RNA) where: Base-Base interactions energy: -293.881 where: short stacking energy: -137.534 Base-Backbone interact. energy: 0.501 local terms energy: -136.298954 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -431.572781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.572781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.727594 (E_RNA) where: Base-Base interactions energy: -281.961 where: short stacking energy: -124.556 Base-Backbone interact. energy: -0.255 local terms energy: -149.511817 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -33.659 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: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -415.088912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.088912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.195101 (E_RNA) where: Base-Base interactions energy: -291.161 where: short stacking energy: -128.608 Base-Backbone interact. energy: -0.169 local terms energy: -123.864643 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -34.353 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: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -406.821334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.821334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.162046 (E_RNA) where: Base-Base interactions energy: -280.998 where: short stacking energy: -119.962 Base-Backbone interact. energy: -0.384 local terms energy: -125.779689 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -33.042 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: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -362.355188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.355188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.423171 (E_RNA) where: Base-Base interactions energy: -249.198 where: short stacking energy: -107.879 Base-Backbone interact. energy: -0.590 local terms energy: -112.635964 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -38.249 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: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -361.077776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.077776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.734464 (E_RNA) where: Base-Base interactions energy: -237.681 where: short stacking energy: -101.000 Base-Backbone interact. energy: 0.603 local terms energy: -124.656986 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -29.263 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: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -482.888388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.888388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.993166 (E_RNA) where: Base-Base interactions energy: -325.726 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.006 local terms energy: -157.261917 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -470.440534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.440534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.539951 (E_RNA) where: Base-Base interactions energy: -315.841 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.009 local terms energy: -154.690025 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -456.648097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.648097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.686671 (E_RNA) where: Base-Base interactions energy: -303.233 where: short stacking energy: -138.694 Base-Backbone interact. energy: -0.544 local terms energy: -152.909732 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -40.985 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -440.113038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.113038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.149070 (E_RNA) where: Base-Base interactions energy: -299.901 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.039 local terms energy: -140.209091 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -436.285144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.285144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.557906 (E_RNA) where: Base-Base interactions energy: -290.210 where: short stacking energy: -125.921 Base-Backbone interact. energy: 0.302 local terms energy: -146.650209 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -38.921 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: 471 Temperature: 1.150000 Total energy: -432.016417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.016417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.075024 (E_RNA) where: Base-Base interactions energy: -285.858 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.251 local terms energy: -145.966692 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -38.014 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: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -409.199483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.199483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.654682 (E_RNA) where: Base-Base interactions energy: -279.354 where: short stacking energy: -121.028 Base-Backbone interact. energy: -0.251 local terms energy: -130.049529 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -363.232855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.232855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.361906 (E_RNA) where: Base-Base interactions energy: -253.343 where: short stacking energy: -107.036 Base-Backbone interact. energy: 0.618 local terms energy: -110.636523 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -23.401 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: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -396.018632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.018632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.423072 (E_RNA) where: Base-Base interactions energy: -275.548 where: short stacking energy: -125.115 Base-Backbone interact. energy: 0.471 local terms energy: -121.345312 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -36.684 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: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -361.581436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.581436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.137973 (E_RNA) where: Base-Base interactions energy: -250.326 where: short stacking energy: -101.420 Base-Backbone interact. energy: -0.332 local terms energy: -111.479643 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -28.840 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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -479.844608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.844608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.015896 (E_RNA) where: Base-Base interactions energy: -325.212 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.006 local terms energy: -154.797893 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -471.820654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.820654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.102146 (E_RNA) where: Base-Base interactions energy: -324.631 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.291 local terms energy: -147.179790 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -445.745932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.745932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.326300 (E_RNA) where: Base-Base interactions energy: -307.781 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.013 local terms energy: -138.532760 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -41.010 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: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -438.548895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.548895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.803577 (E_RNA) where: Base-Base interactions energy: -287.186 where: short stacking energy: -131.077 Base-Backbone interact. energy: -0.234 local terms energy: -151.383818 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -448.496648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.496648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.610165 (E_RNA) where: Base-Base interactions energy: -302.727 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.108 local terms energy: -145.775596 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -46.929 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: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -435.573960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.573960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.605234 (E_RNA) where: Base-Base interactions energy: -304.378 where: short stacking energy: -134.350 Base-Backbone interact. energy: -0.304 local terms energy: -130.923595 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -402.630997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.630997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.991425 (E_RNA) where: Base-Base interactions energy: -268.190 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.237 local terms energy: -134.563903 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -32.497 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: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -407.503996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.503996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.928815 (E_RNA) where: Base-Base interactions energy: -289.031 where: short stacking energy: -121.419 Base-Backbone interact. energy: -0.329 local terms energy: -118.569056 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -31.450 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: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -375.317279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.317279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.062835 (E_RNA) where: Base-Base interactions energy: -251.908 where: short stacking energy: -108.811 Base-Backbone interact. energy: -0.897 local terms energy: -123.257753 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -385.363013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.363013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.760151 (E_RNA) where: Base-Base interactions energy: -274.989 where: short stacking energy: -114.934 Base-Backbone interact. energy: -0.149 local terms energy: -110.621909 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -466.626569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.626569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.970965 (E_RNA) where: Base-Base interactions energy: -314.726 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.077 local terms energy: -152.167578 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -42.377 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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -463.301710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.301710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.465296 (E_RNA) where: Base-Base interactions energy: -308.213 where: short stacking energy: -148.628 Base-Backbone interact. energy: -0.002 local terms energy: -155.251179 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -452.003350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.003350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.343801 (E_RNA) where: Base-Base interactions energy: -306.648 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.013 local terms energy: -145.682139 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -459.744326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.744326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.871341 (E_RNA) where: Base-Base interactions energy: -306.929 where: short stacking energy: -129.676 Base-Backbone interact. energy: -0.411 local terms energy: -152.531738 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -44.472 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: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -443.725012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.725012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.013080 (E_RNA) where: Base-Base interactions energy: -301.586 where: short stacking energy: -140.413 Base-Backbone interact. energy: 0.602 local terms energy: -143.029290 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -38.800 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -435.488978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.488978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.600260 (E_RNA) where: Base-Base interactions energy: -298.368 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.010 local terms energy: -137.221641 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -397.137955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.137955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.294081 (E_RNA) where: Base-Base interactions energy: -276.832 where: short stacking energy: -106.760 Base-Backbone interact. energy: -0.694 local terms energy: -119.767848 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -420.669501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.669501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.862002 (E_RNA) where: Base-Base interactions energy: -282.966 where: short stacking energy: -123.746 Base-Backbone interact. energy: -0.793 local terms energy: -137.103391 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -38.079 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: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -377.593755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.593755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.747789 (E_RNA) where: Base-Base interactions energy: -259.296 where: short stacking energy: -109.600 Base-Backbone interact. energy: 2.166 local terms energy: -120.618669 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -33.496 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: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -383.225765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.225765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.346415 (E_RNA) where: Base-Base interactions energy: -255.699 where: short stacking energy: -105.221 Base-Backbone interact. energy: -0.820 local terms energy: -126.827984 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -33.492 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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -465.074126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.074126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.159645 (E_RNA) where: Base-Base interactions energy: -318.615 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.210 local terms energy: -146.333898 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -463.791993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.791993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.853100 (E_RNA) where: Base-Base interactions energy: -314.727 where: short stacking energy: -144.740 Base-Backbone interact. energy: -0.988 local terms energy: -148.137820 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -39.572 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: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -464.697053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.697053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.860016 (E_RNA) where: Base-Base interactions energy: -309.805 where: short stacking energy: -146.243 Base-Backbone interact. energy: -0.370 local terms energy: -154.685015 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -46.434 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -441.369529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.369529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.657979 (E_RNA) where: Base-Base interactions energy: -299.574 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.057 local terms energy: -142.026551 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -447.234480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.234480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.462196 (E_RNA) where: Base-Base interactions energy: -302.899 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.028 local terms energy: -144.534938 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -429.277271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.277271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.319248 (E_RNA) where: Base-Base interactions energy: -288.962 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.204 local terms energy: -140.153450 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -35.662 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: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -441.956376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.956376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.089991 (E_RNA) where: Base-Base interactions energy: -296.958 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.309 local terms energy: -144.822509 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -399.285608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.285608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.545849 (E_RNA) where: Base-Base interactions energy: -269.239 where: short stacking energy: -120.664 Base-Backbone interact. energy: -0.598 local terms energy: -129.708195 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -32.149 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: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -385.148732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.148732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.733472 (E_RNA) where: Base-Base interactions energy: -255.866 where: short stacking energy: -116.209 Base-Backbone interact. energy: -0.285 local terms energy: -129.582524 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -32.228 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -392.034789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.034789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.825027 (E_RNA) where: Base-Base interactions energy: -271.447 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.652 local terms energy: -120.726178 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -29.444 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: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -482.706111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.706111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.763459 (E_RNA) where: Base-Base interactions energy: -329.724 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.323 local terms energy: -152.716360 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -469.603454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.603454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.619927 (E_RNA) where: Base-Base interactions energy: -309.891 where: short stacking energy: -141.989 Base-Backbone interact. energy: 0.181 local terms energy: -159.909405 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -460.698737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.698737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.095591 (E_RNA) where: Base-Base interactions energy: -308.654 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.223 local terms energy: -152.218666 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -42.815 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: 475 Temperature: 1.050000 Total energy: -434.913638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.913638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.153673 (E_RNA) where: Base-Base interactions energy: -290.266 where: short stacking energy: -138.334 Base-Backbone interact. energy: -0.078 local terms energy: -144.810069 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -444.861479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.861479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.960045 (E_RNA) where: Base-Base interactions energy: -311.553 where: short stacking energy: -123.650 Base-Backbone interact. energy: -0.630 local terms energy: -132.776701 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -412.996960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.996960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.096959 (E_RNA) where: Base-Base interactions energy: -282.165 where: short stacking energy: -119.581 Base-Backbone interact. energy: 0.435 local terms energy: -131.367283 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -420.253625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.253625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.833718 (E_RNA) where: Base-Base interactions energy: -283.806 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.299 local terms energy: -136.728301 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -36.364 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: 475 Temperature: 1.250000 Total energy: -400.624955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.624955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.879216 (E_RNA) where: Base-Base interactions energy: -273.590 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.361 local terms energy: -126.928075 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -369.257381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.257381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.422826 (E_RNA) where: Base-Base interactions energy: -245.967 where: short stacking energy: -95.335 Base-Backbone interact. energy: -1.106 local terms energy: -122.350210 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -368.485570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.485570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.791486 (E_RNA) where: Base-Base interactions energy: -263.192 where: short stacking energy: -105.108 Base-Backbone interact. energy: -1.154 local terms energy: -104.444878 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -25.832 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: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -479.982832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.982832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.131518 (E_RNA) where: Base-Base interactions energy: -324.755 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.291 local terms energy: -155.085184 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -42.191 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: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -470.474289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.474289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.558981 (E_RNA) where: Base-Base interactions energy: -311.255 where: short stacking energy: -144.448 Base-Backbone interact. energy: -0.114 local terms energy: -159.190021 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -43.360 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -447.352112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.352112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.401804 (E_RNA) where: Base-Base interactions energy: -303.254 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.616 local terms energy: -143.532447 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -450.009861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.009861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.246715 (E_RNA) where: Base-Base interactions energy: -308.964 where: short stacking energy: -141.249 Base-Backbone interact. energy: -0.302 local terms energy: -140.980433 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -41.747 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: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -442.057380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.057380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.415495 (E_RNA) where: Base-Base interactions energy: -296.961 where: short stacking energy: -124.683 Base-Backbone interact. energy: -0.021 local terms energy: -145.434066 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -39.406 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: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -424.160159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.160159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.209370 (E_RNA) where: Base-Base interactions energy: -287.215 where: short stacking energy: -121.841 Base-Backbone interact. energy: 2.217 local terms energy: -139.212270 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -33.644 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: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -413.878088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.878088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.162658 (E_RNA) where: Base-Base interactions energy: -294.183 where: short stacking energy: -133.724 Base-Backbone interact. energy: -0.287 local terms energy: -119.692563 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -39.972 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -407.376001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.376001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.585982 (E_RNA) where: Base-Base interactions energy: -269.061 where: short stacking energy: -111.139 Base-Backbone interact. energy: -1.298 local terms energy: -137.226598 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -33.382 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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -381.034942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.034942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.183384 (E_RNA) where: Base-Base interactions energy: -260.636 where: short stacking energy: -114.983 Base-Backbone interact. energy: -1.023 local terms energy: -119.524087 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -29.919 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: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -372.429188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.429188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.126913 (E_RNA) where: Base-Base interactions energy: -254.386 where: short stacking energy: -116.221 Base-Backbone interact. energy: 0.231 local terms energy: -118.971902 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -29.151 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: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -475.752189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.752189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.790025 (E_RNA) where: Base-Base interactions energy: -323.832 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.068 local terms energy: -151.889265 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -467.970704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.970704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.101844 (E_RNA) where: Base-Base interactions energy: -308.899 where: short stacking energy: -136.094 Base-Backbone interact. energy: -0.537 local terms energy: -158.665625 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -36.414 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: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -446.501935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.501935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.807784 (E_RNA) where: Base-Base interactions energy: -303.280 where: short stacking energy: -132.296 Base-Backbone interact. energy: -0.176 local terms energy: -143.351958 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -457.099261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.099261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.139820 (E_RNA) where: Base-Base interactions energy: -310.194 where: short stacking energy: -145.686 Base-Backbone interact. energy: -0.191 local terms energy: -146.754333 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -439.970661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.970661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.240730 (E_RNA) where: Base-Base interactions energy: -305.956 where: short stacking energy: -134.632 Base-Backbone interact. energy: 0.295 local terms energy: -134.579633 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -41.170 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: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -427.831273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.831273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.015558 (E_RNA) where: Base-Base interactions energy: -296.758 where: short stacking energy: -125.797 Base-Backbone interact. energy: -0.071 local terms energy: -131.186705 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -38.776 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: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -405.751796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.751796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.433585 (E_RNA) where: Base-Base interactions energy: -282.034 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.131 local terms energy: -124.269322 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -39.638 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: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -404.429554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.429554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.720143 (E_RNA) where: Base-Base interactions energy: -261.303 where: short stacking energy: -117.739 Base-Backbone interact. energy: -0.210 local terms energy: -143.207048 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -38.864 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: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -364.466257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.466257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.707701 (E_RNA) where: Base-Base interactions energy: -241.893 where: short stacking energy: -105.082 Base-Backbone interact. energy: -0.500 local terms energy: -122.314605 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -28.366 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: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -351.433530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.433530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.282266 (E_RNA) where: Base-Base interactions energy: -252.372 where: short stacking energy: -103.410 Base-Backbone interact. energy: -0.338 local terms energy: -99.572485 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -23.305 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: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -480.912836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.912836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.970827 (E_RNA) where: Base-Base interactions energy: -325.076 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.001 local terms energy: -155.893571 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -466.418845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.418845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.873163 (E_RNA) where: Base-Base interactions energy: -310.926 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.074 local terms energy: -155.873260 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -40.075 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: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -471.156702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.156702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.729578 (E_RNA) where: Base-Base interactions energy: -314.130 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.109 local terms energy: -157.490516 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -439.322482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.322482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.603817 (E_RNA) where: Base-Base interactions energy: -301.538 where: short stacking energy: -133.218 Base-Backbone interact. energy: -0.267 local terms energy: -137.798737 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -38.108 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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -424.438584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.438584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.672983 (E_RNA) where: Base-Base interactions energy: -286.860 where: short stacking energy: -121.007 Base-Backbone interact. energy: -0.173 local terms energy: -137.639792 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -421.795843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.795843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.214372 (E_RNA) where: Base-Base interactions energy: -289.678 where: short stacking energy: -126.990 Base-Backbone interact. energy: -0.220 local terms energy: -132.316179 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -39.567 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: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -419.109741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.109741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.308071 (E_RNA) where: Base-Base interactions energy: -296.456 where: short stacking energy: -130.205 Base-Backbone interact. energy: 0.496 local terms energy: -123.348197 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -37.325 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: 478 Temperature: 1.250000 Total energy: -390.460778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.460778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.737484 (E_RNA) where: Base-Base interactions energy: -255.794 where: short stacking energy: -112.906 Base-Backbone interact. energy: 0.096 local terms energy: -135.039678 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -358.915951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.915951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.345848 (E_RNA) where: Base-Base interactions energy: -252.616 where: short stacking energy: -110.057 Base-Backbone interact. energy: 0.116 local terms energy: -106.846524 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -26.124 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: 478 Temperature: 1.350000 Total energy: -370.056938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.056938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.483364 (E_RNA) where: Base-Base interactions energy: -254.446 where: short stacking energy: -112.973 Base-Backbone interact. energy: -0.131 local terms energy: -115.906870 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -29.292 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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -468.890964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.890964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.116302 (E_RNA) where: Base-Base interactions energy: -313.107 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.003 local terms energy: -156.005662 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -482.861662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.861662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.028193 (E_RNA) where: Base-Base interactions energy: -318.880 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.281 local terms energy: -163.866455 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -45.110 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: 479 Temperature: 1.000000 Total energy: -452.459182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.459182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.729857 (E_RNA) where: Base-Base interactions energy: -303.522 where: short stacking energy: -135.961 Base-Backbone interact. energy: -0.623 local terms energy: -148.585239 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -38.703 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -452.549517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.549517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.734904 (E_RNA) where: Base-Base interactions energy: -310.634 where: short stacking energy: -128.925 Base-Backbone interact. energy: -0.595 local terms energy: -141.505562 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -37.460 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: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -437.850524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.850524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.368108 (E_RNA) where: Base-Base interactions energy: -299.258 where: short stacking energy: -131.842 Base-Backbone interact. energy: -0.258 local terms energy: -138.851270 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -36.357 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: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -427.141712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.141712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.919903 (E_RNA) where: Base-Base interactions energy: -274.097 where: short stacking energy: -122.002 Base-Backbone interact. energy: -0.543 local terms energy: -153.279642 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -37.952 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: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -418.903074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.903074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.093195 (E_RNA) where: Base-Base interactions energy: -280.598 where: short stacking energy: -122.492 Base-Backbone interact. energy: -0.081 local terms energy: -138.414134 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -40.242 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: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -377.992866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.992866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.249602 (E_RNA) where: Base-Base interactions energy: -255.382 where: short stacking energy: -110.978 Base-Backbone interact. energy: -0.146 local terms energy: -122.721758 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -29.783 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: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -395.604851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.604851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.130924 (E_RNA) where: Base-Base interactions energy: -274.451 where: short stacking energy: -119.417 Base-Backbone interact. energy: -0.136 local terms energy: -121.543830 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -36.075 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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -338.769808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.769808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.559420 (E_RNA) where: Base-Base interactions energy: -226.849 where: short stacking energy: -92.802 Base-Backbone interact. energy: -0.135 local terms energy: -112.575920 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -17.831 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: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -491.883832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.883832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.105320 (E_RNA) where: Base-Base interactions energy: -334.565 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.003 local terms energy: -157.537556 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -46.457 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: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -462.696949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.696949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.213346 (E_RNA) where: Base-Base interactions energy: -309.746 where: short stacking energy: -143.262 Base-Backbone interact. energy: 0.313 local terms energy: -153.779558 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -42.892 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: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -455.891890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.891890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.292372 (E_RNA) where: Base-Base interactions energy: -316.523 where: short stacking energy: -148.806 Base-Backbone interact. energy: -1.276 local terms energy: -138.493027 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -43.317 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -452.486176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.486176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.523576 (E_RNA) where: Base-Base interactions energy: -303.980 where: short stacking energy: -134.326 Base-Backbone interact. energy: -0.042 local terms energy: -148.501401 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -43.142 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -433.812976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.812976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.223417 (E_RNA) where: Base-Base interactions energy: -285.285 where: short stacking energy: -129.539 Base-Backbone interact. energy: -0.101 local terms energy: -148.837539 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -41.431 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: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -421.206131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.206131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.374408 (E_RNA) where: Base-Base interactions energy: -280.527 where: short stacking energy: -122.407 Base-Backbone interact. energy: -0.860 local terms energy: -139.987314 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -34.655 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: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -411.603558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.603558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.087831 (E_RNA) where: Base-Base interactions energy: -276.722 where: short stacking energy: -116.664 Base-Backbone interact. energy: -0.124 local terms energy: -135.241709 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -31.604 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -382.842605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.842605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.296826 (E_RNA) where: Base-Base interactions energy: -256.965 where: short stacking energy: -111.586 Base-Backbone interact. energy: -0.136 local terms energy: -126.196164 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -361.965415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.965415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.208134 (E_RNA) where: Base-Base interactions energy: -242.445 where: short stacking energy: -102.351 Base-Backbone interact. energy: -0.364 local terms energy: -119.399370 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -24.706 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: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -391.521571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.521571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.785785 (E_RNA) where: Base-Base interactions energy: -271.560 where: short stacking energy: -124.354 Base-Backbone interact. energy: -1.010 local terms energy: -119.215457 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -30.544 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: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -487.719498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.719498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.879496 (E_RNA) where: Base-Base interactions energy: -327.443 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.045 local terms energy: -160.391594 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -468.897761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.897761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.986957 (E_RNA) where: Base-Base interactions energy: -318.131 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.305 local terms energy: -150.551079 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -444.309317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.309317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.365981 (E_RNA) where: Base-Base interactions energy: -302.803 where: short stacking energy: -140.448 Base-Backbone interact. energy: -0.356 local terms energy: -141.207176 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -39.261 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: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -470.097457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.097457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.398286 (E_RNA) where: Base-Base interactions energy: -309.820 where: short stacking energy: -134.642 Base-Backbone interact. energy: -0.009 local terms energy: -160.569187 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -423.972121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.972121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.017305 (E_RNA) where: Base-Base interactions energy: -288.022 where: short stacking energy: -124.051 Base-Backbone interact. energy: -0.570 local terms energy: -135.425490 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -36.682 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: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -428.741706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.741706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.166065 (E_RNA) where: Base-Base interactions energy: -284.694 where: short stacking energy: -124.374 Base-Backbone interact. energy: -0.041 local terms energy: -144.430841 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -424.101989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.101989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.207049 (E_RNA) where: Base-Base interactions energy: -297.360 where: short stacking energy: -125.912 Base-Backbone interact. energy: -0.100 local terms energy: -126.747176 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -393.933025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.933025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.036613 (E_RNA) where: Base-Base interactions energy: -270.839 where: short stacking energy: -124.937 Base-Backbone interact. energy: -0.168 local terms energy: -123.030260 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -29.912 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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -362.815685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.815685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.218583 (E_RNA) where: Base-Base interactions energy: -238.802 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.003 local terms energy: -124.412974 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -388.852990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.852990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.873110 (E_RNA) where: Base-Base interactions energy: -272.485 where: short stacking energy: -118.349 Base-Backbone interact. energy: -0.172 local terms energy: -116.216640 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -32.670 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -477.998488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.998488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.684906 (E_RNA) where: Base-Base interactions energy: -329.516 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.002 local terms energy: -149.167630 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -45.501 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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -473.284836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.284836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.369896 (E_RNA) where: Base-Base interactions energy: -318.770 where: short stacking energy: -145.855 Base-Backbone interact. energy: -0.022 local terms energy: -154.577175 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -44.115 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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -469.300826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.300826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.422891 (E_RNA) where: Base-Base interactions energy: -309.015 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.084 local terms energy: -160.323682 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -440.214559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.214559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.552819 (E_RNA) where: Base-Base interactions energy: -293.686 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.326 local terms energy: -146.540709 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -451.165177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.165177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.398657 (E_RNA) where: Base-Base interactions energy: -311.219 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.083 local terms energy: -140.097364 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -41.788 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: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -420.301216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.301216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.489994 (E_RNA) where: Base-Base interactions energy: -280.360 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.047 local terms energy: -140.082915 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -41.143 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: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -433.672213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.672213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.999029 (E_RNA) where: Base-Base interactions energy: -297.988 where: short stacking energy: -137.224 Base-Backbone interact. energy: -0.921 local terms energy: -135.089904 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -40.852 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: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -394.508094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.508094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.692468 (E_RNA) where: Base-Base interactions energy: -261.388 where: short stacking energy: -121.695 Base-Backbone interact. energy: -1.153 local terms energy: -132.150672 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -34.932 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: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -383.325786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.325786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.408506 (E_RNA) where: Base-Base interactions energy: -259.003 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.245 local terms energy: -124.160222 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -31.521 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -344.491200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.491200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.781559 (E_RNA) where: Base-Base interactions energy: -235.270 where: short stacking energy: -102.746 Base-Backbone interact. energy: -0.126 local terms energy: -109.386082 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -21.531 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: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -479.023814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.023814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.120654 (E_RNA) where: Base-Base interactions energy: -310.352 where: short stacking energy: -145.535 Base-Backbone interact. energy: -0.405 local terms energy: -168.364125 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -474.088964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.088964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.169820 (E_RNA) where: Base-Base interactions energy: -323.229 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.101 local terms energy: -150.840005 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -42.223 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: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -462.123429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.123429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.200271 (E_RNA) where: Base-Base interactions energy: -314.820 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.462 local terms energy: -146.918176 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -457.011758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.011758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.439656 (E_RNA) where: Base-Base interactions energy: -302.667 where: short stacking energy: -139.566 Base-Backbone interact. energy: -0.775 local terms energy: -153.997454 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -41.520 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: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -435.813528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.813528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.169491 (E_RNA) where: Base-Base interactions energy: -295.445 where: short stacking energy: -141.476 Base-Backbone interact. energy: -0.001 local terms energy: -140.723512 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -434.743766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.743766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.154587 (E_RNA) where: Base-Base interactions energy: -294.162 where: short stacking energy: -139.432 Base-Backbone interact. energy: -0.056 local terms energy: -140.936233 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -423.557410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.557410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.074067 (E_RNA) where: Base-Base interactions energy: -286.453 where: short stacking energy: -129.505 Base-Backbone interact. energy: 0.821 local terms energy: -138.441832 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -35.537 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: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -397.766859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.766859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.933276 (E_RNA) where: Base-Base interactions energy: -269.115 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.218 local terms energy: -128.600496 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -31.222 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: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -365.533005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.533005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.987386 (E_RNA) where: Base-Base interactions energy: -244.755 where: short stacking energy: -114.519 Base-Backbone interact. energy: -0.507 local terms energy: -120.725430 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -26.683 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -340.375947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.375947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.570920 (E_RNA) where: Base-Base interactions energy: -237.359 where: short stacking energy: -96.710 Base-Backbone interact. energy: -0.204 local terms energy: -103.007795 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -23.679 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: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -479.530068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.530068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.732569 (E_RNA) where: Base-Base interactions energy: -323.806 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.009 local terms energy: -155.917112 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -479.038109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.038109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.038109 (E_RNA) where: Base-Base interactions energy: -325.692 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.405 local terms energy: -152.941446 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -42.602 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: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -456.509070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.509070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.202281 (E_RNA) where: Base-Base interactions energy: -304.684 where: short stacking energy: -147.524 Base-Backbone interact. energy: -1.016 local terms energy: -151.502875 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -39.020 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: 484 Temperature: 1.050000 Total energy: -448.221004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.221004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.276429 (E_RNA) where: Base-Base interactions energy: -310.558 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.004 local terms energy: -137.714226 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -448.828885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.828885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.267034 (E_RNA) where: Base-Base interactions energy: -307.379 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.324 local terms energy: -141.564254 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -445.526047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.526047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.905420 (E_RNA) where: Base-Base interactions energy: -307.205 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.651 local terms energy: -138.049333 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -40.205 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: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -421.892851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.892851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.057226 (E_RNA) where: Base-Base interactions energy: -296.460 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.047 local terms energy: -125.550396 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -38.863 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -373.003322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.003322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.311246 (E_RNA) where: Base-Base interactions energy: -263.339 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.146 local terms energy: -109.825588 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -25.688 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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -381.409813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.409813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.690769 (E_RNA) where: Base-Base interactions energy: -267.560 where: short stacking energy: -112.685 Base-Backbone interact. energy: -0.064 local terms energy: -114.066604 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -35.037 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: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -365.916344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.916344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.100122 (E_RNA) where: Base-Base interactions energy: -248.722 where: short stacking energy: -97.854 Base-Backbone interact. energy: -0.251 local terms energy: -117.126951 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -21.436 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: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -478.465826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.465826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.650262 (E_RNA) where: Base-Base interactions energy: -316.955 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.216 local terms energy: -161.479003 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.678 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: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -475.728133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.728133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.147678 (E_RNA) where: Base-Base interactions energy: -313.313 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.018 local terms energy: -162.816237 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -473.313778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.313778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.379791 (E_RNA) where: Base-Base interactions energy: -316.868 where: short stacking energy: -144.099 Base-Backbone interact. energy: 0.936 local terms energy: -157.448238 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -464.223762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.223762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.406094 (E_RNA) where: Base-Base interactions energy: -309.237 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.020 local terms energy: -155.149560 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -428.281127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.281127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.513873 (E_RNA) where: Base-Base interactions energy: -302.967 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.181 local terms energy: -125.365024 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -37.757 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: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -419.968532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.968532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.062180 (E_RNA) where: Base-Base interactions energy: -278.292 where: short stacking energy: -125.421 Base-Backbone interact. energy: -0.575 local terms energy: -141.195601 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -413.991406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.991406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.757505 (E_RNA) where: Base-Base interactions energy: -276.171 where: short stacking energy: -125.153 Base-Backbone interact. energy: -0.076 local terms energy: -138.509707 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -40.358 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: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -395.265299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.265299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.472046 (E_RNA) where: Base-Base interactions energy: -278.972 where: short stacking energy: -120.522 Base-Backbone interact. energy: 0.020 local terms energy: -116.519981 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -35.096 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: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -365.554622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.554622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.693486 (E_RNA) where: Base-Base interactions energy: -244.485 where: short stacking energy: -104.527 Base-Backbone interact. energy: -0.888 local terms energy: -120.319941 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -24.212 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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -380.028437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.028437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.590207 (E_RNA) where: Base-Base interactions energy: -259.213 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.351 local terms energy: -121.026408 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -33.073 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: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -471.184436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.184436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.216040 (E_RNA) where: Base-Base interactions energy: -311.542 where: short stacking energy: -140.780 Base-Backbone interact. energy: -0.037 local terms energy: -159.637179 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -469.475700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.475700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.688620 (E_RNA) where: Base-Base interactions energy: -316.733 where: short stacking energy: -142.542 Base-Backbone interact. energy: 0.687 local terms energy: -153.642486 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -42.026 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -449.461665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.461665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.705244 (E_RNA) where: Base-Base interactions energy: -305.749 where: short stacking energy: -133.532 Base-Backbone interact. energy: -0.213 local terms energy: -143.743231 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -453.689997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.689997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.978924 (E_RNA) where: Base-Base interactions energy: -305.537 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.054 local terms energy: -148.387635 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -41.619 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: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -444.447977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.447977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.644124 (E_RNA) where: Base-Base interactions energy: -286.513 where: short stacking energy: -131.831 Base-Backbone interact. energy: -0.025 local terms energy: -158.105673 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -427.780785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.780785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.080245 (E_RNA) where: Base-Base interactions energy: -294.235 where: short stacking energy: -132.160 Base-Backbone interact. energy: -1.125 local terms energy: -132.719779 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -38.231 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: 486 Temperature: 1.200000 Total energy: -407.885724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.885724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.003150 (E_RNA) where: Base-Base interactions energy: -279.494 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.127 local terms energy: -128.382344 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -36.392 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: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -403.149929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.149929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.898593 (E_RNA) where: Base-Base interactions energy: -266.314 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.021 local terms energy: -137.563610 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -36.929 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: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -360.219701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.219701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.651490 (E_RNA) where: Base-Base interactions energy: -233.692 where: short stacking energy: -91.768 Base-Backbone interact. energy: -1.278 local terms energy: -125.681451 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -24.262 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: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -352.367332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.367332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.620476 (E_RNA) where: Base-Base interactions energy: -233.880 where: short stacking energy: -103.201 Base-Backbone interact. energy: -0.238 local terms energy: -118.502731 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -27.438 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: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -488.705630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.705630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142945 (E_RNA) where: Base-Base interactions energy: -327.405 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.124 local terms energy: -161.613901 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -475.097819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.097819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.220423 (E_RNA) where: Base-Base interactions energy: -312.795 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.061 local terms energy: -162.364603 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -465.429944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.429944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.467893 (E_RNA) where: Base-Base interactions energy: -316.042 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.312 local terms energy: -149.113737 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -446.518860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.518860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.563442 (E_RNA) where: Base-Base interactions energy: -308.040 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.041 local terms energy: -138.482450 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -43.843 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: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -439.747477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.747477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.831906 (E_RNA) where: Base-Base interactions energy: -296.361 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.033 local terms energy: -143.437866 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -428.769296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.769296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.095641 (E_RNA) where: Base-Base interactions energy: -298.456 where: short stacking energy: -133.966 Base-Backbone interact. energy: -0.386 local terms energy: -130.253699 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -34.667 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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -431.891526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.891526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.334880 (E_RNA) where: Base-Base interactions energy: -294.444 where: short stacking energy: -126.218 Base-Backbone interact. energy: -0.742 local terms energy: -137.149200 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -43.480 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: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -402.088844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.088844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.328610 (E_RNA) where: Base-Base interactions energy: -272.705 where: short stacking energy: -118.651 Base-Backbone interact. energy: -0.714 local terms energy: -128.908874 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -33.018 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: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -379.928386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.928386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.617823 (E_RNA) where: Base-Base interactions energy: -266.894 where: short stacking energy: -105.646 Base-Backbone interact. energy: 0.034 local terms energy: -113.757911 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -33.717 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: 487 Temperature: 1.350000 Total energy: -355.066360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.066360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.116504 (E_RNA) where: Base-Base interactions energy: -252.483 where: short stacking energy: -109.489 Base-Backbone interact. energy: 0.135 local terms energy: -102.769042 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -29.477 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: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -485.667358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.667358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.781816 (E_RNA) where: Base-Base interactions energy: -323.584 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.077 local terms energy: -162.120816 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -462.074919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.074919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.253103 (E_RNA) where: Base-Base interactions energy: -311.355 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.031 local terms energy: -150.867086 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -456.178549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.178549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.464158 (E_RNA) where: Base-Base interactions energy: -317.737 where: short stacking energy: -136.960 Base-Backbone interact. energy: -0.154 local terms energy: -138.573200 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -37.548 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: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -449.531760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.531760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.008923 (E_RNA) where: Base-Base interactions energy: -304.195 where: short stacking energy: -138.240 Base-Backbone interact. energy: 0.463 local terms energy: -146.276105 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -45.171 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: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -436.607172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.607172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.839895 (E_RNA) where: Base-Base interactions energy: -287.501 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.055 local terms energy: -149.284721 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -38.913 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: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -430.661328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.661328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.784728 (E_RNA) where: Base-Base interactions energy: -293.535 where: short stacking energy: -136.554 Base-Backbone interact. energy: -0.076 local terms energy: -137.173352 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -39.176 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: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -430.164357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.164357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.554914 (E_RNA) where: Base-Base interactions energy: -286.954 where: short stacking energy: -129.103 Base-Backbone interact. energy: -0.083 local terms energy: -143.518490 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -37.840 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: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -398.476924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.476924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.718390 (E_RNA) where: Base-Base interactions energy: -260.689 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.098 local terms energy: -137.932230 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -41.052 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: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -393.813277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.813277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.866803 (E_RNA) where: Base-Base interactions energy: -279.711 where: short stacking energy: -124.561 Base-Backbone interact. energy: -0.634 local terms energy: -113.522475 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -33.593 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: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -343.255006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.255006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.547919 (E_RNA) where: Base-Base interactions energy: -242.589 where: short stacking energy: -100.214 Base-Backbone interact. energy: -0.063 local terms energy: -102.895397 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -470.294120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.294120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.305926 (E_RNA) where: Base-Base interactions energy: -315.113 where: short stacking energy: -149.664 Base-Backbone interact. energy: 0.199 local terms energy: -155.392287 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -475.553322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.553322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.762250 (E_RNA) where: Base-Base interactions energy: -318.633 where: short stacking energy: -140.174 Base-Backbone interact. energy: -0.027 local terms energy: -157.102398 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -458.611641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.611641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.680876 (E_RNA) where: Base-Base interactions energy: -312.989 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.189 local terms energy: -145.502605 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -447.991041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.991041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.514309 (E_RNA) where: Base-Base interactions energy: -303.537 where: short stacking energy: -131.913 Base-Backbone interact. energy: -0.261 local terms energy: -144.716163 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -41.273 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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -450.967723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.967723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.360579 (E_RNA) where: Base-Base interactions energy: -312.021 where: short stacking energy: -138.377 Base-Backbone interact. energy: -0.249 local terms energy: -139.091127 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -36.815 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: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -425.762798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.762798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.093195 (E_RNA) where: Base-Base interactions energy: -284.761 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.103 local terms energy: -141.229422 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -410.054050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.054050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.192340 (E_RNA) where: Base-Base interactions energy: -293.605 where: short stacking energy: -125.599 Base-Backbone interact. energy: 1.388 local terms energy: -117.975020 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -415.455820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.455820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.737199 (E_RNA) where: Base-Base interactions energy: -288.396 where: short stacking energy: -123.721 Base-Backbone interact. energy: -0.206 local terms energy: -127.135303 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -36.630 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: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -410.807810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.807810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.429283 (E_RNA) where: Base-Base interactions energy: -276.652 where: short stacking energy: -125.517 Base-Backbone interact. energy: 0.741 local terms energy: -135.517338 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -38.909 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: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -336.361406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.361406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.699167 (E_RNA) where: Base-Base interactions energy: -224.379 where: short stacking energy: -93.249 Base-Backbone interact. energy: -1.251 local terms energy: -113.069958 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -496.778686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.778686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.791772 (E_RNA) where: Base-Base interactions energy: -334.157 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.100 local terms energy: -162.535329 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -473.269171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.269171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.356505 (E_RNA) where: Base-Base interactions energy: -319.015 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.339 local terms energy: -154.002697 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -44.636 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -452.530204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.530204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.843625 (E_RNA) where: Base-Base interactions energy: -311.670 where: short stacking energy: -152.370 Base-Backbone interact. energy: -0.011 local terms energy: -141.163030 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -447.582383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.582383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.729396 (E_RNA) where: Base-Base interactions energy: -294.155 where: short stacking energy: -135.617 Base-Backbone interact. energy: -0.696 local terms energy: -152.878003 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -44.302 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: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -441.064245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.064245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.207986 (E_RNA) where: Base-Base interactions energy: -293.288 where: short stacking energy: -134.525 Base-Backbone interact. energy: -0.072 local terms energy: -147.847994 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -44.810 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: 490 Temperature: 1.150000 Total energy: -428.920134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.920134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.127621 (E_RNA) where: Base-Base interactions energy: -298.454 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.871 local terms energy: -129.802336 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -37.869 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: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -428.786505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.786505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.826245 (E_RNA) where: Base-Base interactions energy: -292.426 where: short stacking energy: -127.315 Base-Backbone interact. energy: -0.223 local terms energy: -136.177587 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -38.106 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: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -396.536826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.536826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.684666 (E_RNA) where: Base-Base interactions energy: -262.819 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.588 local terms energy: -133.277163 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -30.226 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: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -409.432567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.432567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.748166 (E_RNA) where: Base-Base interactions energy: -277.904 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.331 local terms energy: -131.513574 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -35.037 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: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -370.803352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.803352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.370165 (E_RNA) where: Base-Base interactions energy: -250.272 where: short stacking energy: -98.250 Base-Backbone interact. energy: -0.325 local terms energy: -120.772888 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -27.086 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: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -481.873671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.873671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.005076 (E_RNA) where: Base-Base interactions energy: -325.435 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.003 local terms energy: -156.567407 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -476.701564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.911211 (E_RNA) where: Base-Base interactions energy: -320.624 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.011 local terms energy: -156.276303 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -457.328039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.328039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.348412 (E_RNA) where: Base-Base interactions energy: -299.074 where: short stacking energy: -134.979 Base-Backbone interact. energy: -0.013 local terms energy: -158.261194 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -44.465 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: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -437.873150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.873150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.985119 (E_RNA) where: Base-Base interactions energy: -297.455 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.177 local terms energy: -140.352254 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -436.274074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.274074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.933039 (E_RNA) where: Base-Base interactions energy: -291.583 where: short stacking energy: -131.587 Base-Backbone interact. energy: -0.304 local terms energy: -145.045334 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -43.268 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: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -416.379622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.379622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.618552 (E_RNA) where: Base-Base interactions energy: -282.781 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.167 local terms energy: -133.670522 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -35.928 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: 491 Temperature: 1.200000 Total energy: -430.711097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.711097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.151002 (E_RNA) where: Base-Base interactions energy: -300.181 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.056 local terms energy: -130.914275 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -398.617725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.617725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.226189 (E_RNA) where: Base-Base interactions energy: -283.388 where: short stacking energy: -126.993 Base-Backbone interact. energy: 1.428 local terms energy: -117.266027 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -32.640 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: 491 Temperature: 1.300000 Total energy: -383.634732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.634732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.909199 (E_RNA) where: Base-Base interactions energy: -259.437 where: short stacking energy: -109.066 Base-Backbone interact. energy: -0.245 local terms energy: -124.227437 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -353.626627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.626627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.252157 (E_RNA) where: Base-Base interactions energy: -243.377 where: short stacking energy: -102.661 Base-Backbone interact. energy: -0.248 local terms energy: -110.627231 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -25.591 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: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -480.104792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.104792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.119047 (E_RNA) where: Base-Base interactions energy: -324.985 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.131 local terms energy: -155.002940 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -479.589982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.589982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.672961 (E_RNA) where: Base-Base interactions energy: -325.796 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.381 local terms energy: -153.496609 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -465.825921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.825921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.011716 (E_RNA) where: Base-Base interactions energy: -312.256 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.018 local terms energy: -153.738164 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -51.475 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: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -451.963696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.963696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.097347 (E_RNA) where: Base-Base interactions energy: -305.181 where: short stacking energy: -134.205 Base-Backbone interact. energy: -0.007 local terms energy: -146.909233 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -438.978995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.978995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.481344 (E_RNA) where: Base-Base interactions energy: -311.497 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.347 local terms energy: -127.637293 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -433.103734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.103734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.293286 (E_RNA) where: Base-Base interactions energy: -296.379 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.251 local terms energy: -136.663800 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -411.248992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.248992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.035412 (E_RNA) where: Base-Base interactions energy: -284.925 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.641 local terms energy: -126.469391 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -36.845 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: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -392.813052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.813052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.082183 (E_RNA) where: Base-Base interactions energy: -263.138 where: short stacking energy: -112.459 Base-Backbone interact. energy: -0.027 local terms energy: -129.917367 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -36.495 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: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -383.513912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.513912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.852231 (E_RNA) where: Base-Base interactions energy: -264.593 where: short stacking energy: -114.885 Base-Backbone interact. energy: -0.204 local terms energy: -119.055225 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -366.333501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.333501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.699088 (E_RNA) where: Base-Base interactions energy: -255.712 where: short stacking energy: -104.152 Base-Backbone interact. energy: -0.516 local terms energy: -110.471061 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -26.239 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: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -473.654984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.654984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.792813 (E_RNA) where: Base-Base interactions energy: -320.314 where: short stacking energy: -149.679 Base-Backbone interact. energy: -0.294 local terms energy: -153.184902 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -459.849228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.849228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.937920 (E_RNA) where: Base-Base interactions energy: -306.895 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.026 local terms energy: -153.016628 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -459.417316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.417316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.508855 (E_RNA) where: Base-Base interactions energy: -310.843 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.167 local terms energy: -148.499089 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -445.149846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.149846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.361673 (E_RNA) where: Base-Base interactions energy: -297.849 where: short stacking energy: -131.014 Base-Backbone interact. energy: -0.161 local terms energy: -147.351988 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -436.637936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.637936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.825557 (E_RNA) where: Base-Base interactions energy: -315.119 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.720 local terms energy: -120.986866 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -425.523838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.523838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.872814 (E_RNA) where: Base-Base interactions energy: -295.716 where: short stacking energy: -131.053 Base-Backbone interact. energy: -1.014 local terms energy: -129.143054 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -418.848456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.848456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.062890 (E_RNA) where: Base-Base interactions energy: -289.597 where: short stacking energy: -121.616 Base-Backbone interact. energy: -0.203 local terms energy: -129.263528 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -36.124 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: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -393.673773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.673773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.517753 (E_RNA) where: Base-Base interactions energy: -263.004 where: short stacking energy: -118.675 Base-Backbone interact. energy: -0.043 local terms energy: -131.470055 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -38.933 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: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -364.321872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.321872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.810359 (E_RNA) where: Base-Base interactions energy: -253.304 where: short stacking energy: -112.927 Base-Backbone interact. energy: -0.322 local terms energy: -111.184023 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -31.063 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: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -406.034556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.034556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.464059 (E_RNA) where: Base-Base interactions energy: -280.646 where: short stacking energy: -120.739 Base-Backbone interact. energy: 0.511 local terms energy: -126.329856 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -32.526 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: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -490.535013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.535013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.664901 (E_RNA) where: Base-Base interactions energy: -328.701 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.014 local terms energy: -161.950265 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -475.453977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.453977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.675686 (E_RNA) where: Base-Base interactions energy: -316.465 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.014 local terms energy: -159.196789 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -457.388559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.388559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.465444 (E_RNA) where: Base-Base interactions energy: -311.700 where: short stacking energy: -141.112 Base-Backbone interact. energy: -0.007 local terms energy: -145.758111 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -427.816462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.816462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.816462 (E_RNA) where: Base-Base interactions energy: -291.894 where: short stacking energy: -124.472 Base-Backbone interact. energy: -0.017 local terms energy: -135.905588 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -439.573109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.573109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.738860 (E_RNA) where: Base-Base interactions energy: -300.414 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.670 local terms energy: -138.654787 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -36.261 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: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -425.341500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.341500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.687088 (E_RNA) where: Base-Base interactions energy: -287.985 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.685 local terms energy: -137.017189 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -38.767 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: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -430.623861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.623861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.761905 (E_RNA) where: Base-Base interactions energy: -293.135 where: short stacking energy: -135.313 Base-Backbone interact. energy: -0.139 local terms energy: -137.488655 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -378.748381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.748381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.217095 (E_RNA) where: Base-Base interactions energy: -263.595 where: short stacking energy: -127.967 Base-Backbone interact. energy: -0.107 local terms energy: -115.515536 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -393.900671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.900671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.019697 (E_RNA) where: Base-Base interactions energy: -267.049 where: short stacking energy: -116.527 Base-Backbone interact. energy: -0.083 local terms energy: -126.887702 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -29.264 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: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -403.732086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.732086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.614125 (E_RNA) where: Base-Base interactions energy: -282.517 where: short stacking energy: -119.180 Base-Backbone interact. energy: -0.009 local terms energy: -122.088102 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -33.887 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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -493.193784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.193784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.248394 (E_RNA) where: Base-Base interactions energy: -335.112 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.346 local terms energy: -157.790544 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -44.862 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -467.642577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.642577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.992205 (E_RNA) where: Base-Base interactions energy: -321.867 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.048 local terms energy: -146.077116 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -447.162264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.162264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.424634 (E_RNA) where: Base-Base interactions energy: -298.380 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.020 local terms energy: -149.024821 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -41.828 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -457.571195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.571195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.980481 (E_RNA) where: Base-Base interactions energy: -302.359 where: short stacking energy: -134.352 Base-Backbone interact. energy: -0.183 local terms energy: -155.439123 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -46.582 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: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -443.142366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.142366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.331694 (E_RNA) where: Base-Base interactions energy: -305.292 where: short stacking energy: -142.686 Base-Backbone interact. energy: 0.168 local terms energy: -138.207796 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -36.287 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: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -434.626723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.626723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.653505 (E_RNA) where: Base-Base interactions energy: -290.115 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.091 local terms energy: -144.447899 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -416.162526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.162526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.849541 (E_RNA) where: Base-Base interactions energy: -275.573 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.100 local terms energy: -141.176650 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -410.105224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.105224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.327561 (E_RNA) where: Base-Base interactions energy: -279.556 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.349 local terms energy: -130.422133 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -360.297784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.297784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.488639 (E_RNA) where: Base-Base interactions energy: -242.878 where: short stacking energy: -100.157 Base-Backbone interact. energy: 1.714 local terms energy: -119.324702 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -21.006 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: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -383.947182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.947182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.026986 (E_RNA) where: Base-Base interactions energy: -260.658 where: short stacking energy: -113.163 Base-Backbone interact. energy: -0.153 local terms energy: -123.216283 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -34.336 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: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -491.973600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.973600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.227738 (E_RNA) where: Base-Base interactions energy: -336.575 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.097 local terms energy: -155.554846 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -472.894786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.894786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.957086 (E_RNA) where: Base-Base interactions energy: -318.048 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.004 local terms energy: -154.904756 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.721 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: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -451.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.459849 (E_RNA) where: Base-Base interactions energy: -303.735 where: short stacking energy: -142.692 Base-Backbone interact. energy: -0.581 local terms energy: -147.144054 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -452.636384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.636384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.720694 (E_RNA) where: Base-Base interactions energy: -306.737 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.061 local terms energy: -145.922726 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -441.017164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.017164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.257043 (E_RNA) where: Base-Base interactions energy: -293.074 where: short stacking energy: -132.029 Base-Backbone interact. energy: -0.251 local terms energy: -147.932349 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -34.778 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: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -431.136883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.136883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.259168 (E_RNA) where: Base-Base interactions energy: -290.100 where: short stacking energy: -131.387 Base-Backbone interact. energy: -0.448 local terms energy: -140.710667 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -38.362 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -417.771700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.771700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.977324 (E_RNA) where: Base-Base interactions energy: -282.365 where: short stacking energy: -118.923 Base-Backbone interact. energy: -0.743 local terms energy: -134.869001 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -417.943066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.943066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.304205 (E_RNA) where: Base-Base interactions energy: -277.394 where: short stacking energy: -136.747 Base-Backbone interact. energy: -0.084 local terms energy: -140.826919 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -378.028364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.028364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.073477 (E_RNA) where: Base-Base interactions energy: -261.918 where: short stacking energy: -109.843 Base-Backbone interact. energy: -0.137 local terms energy: -116.019055 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -29.537 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: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -353.234731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.234731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.381829 (E_RNA) where: Base-Base interactions energy: -239.827 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.055 local terms energy: -113.499413 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -25.952 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: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -479.427697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.427697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.555860 (E_RNA) where: Base-Base interactions energy: -325.220 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.788 local terms energy: -153.547392 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -47.482 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: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -459.119316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.119316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.254945 (E_RNA) where: Base-Base interactions energy: -310.176 where: short stacking energy: -144.159 Base-Backbone interact. energy: -0.024 local terms energy: -149.055039 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -459.950558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.950558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.168908 (E_RNA) where: Base-Base interactions energy: -310.477 where: short stacking energy: -142.765 Base-Backbone interact. energy: -0.616 local terms energy: -149.076265 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -450.335909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.335909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.439566 (E_RNA) where: Base-Base interactions energy: -307.071 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.067 local terms energy: -143.301369 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -435.025085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.025085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.170043 (E_RNA) where: Base-Base interactions energy: -291.463 where: short stacking energy: -133.037 Base-Backbone interact. energy: -1.157 local terms energy: -142.549742 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -38.133 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: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -428.470961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.470961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.910035 (E_RNA) where: Base-Base interactions energy: -296.492 where: short stacking energy: -125.071 Base-Backbone interact. energy: 0.396 local terms energy: -132.814059 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -378.218359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.218359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.468251 (E_RNA) where: Base-Base interactions energy: -264.446 where: short stacking energy: -110.182 Base-Backbone interact. energy: -0.705 local terms energy: -113.317573 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -408.756451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.756451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.155256 (E_RNA) where: Base-Base interactions energy: -277.732 where: short stacking energy: -122.378 Base-Backbone interact. energy: 1.049 local terms energy: -132.471752 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -393.640647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.640647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.048155 (E_RNA) where: Base-Base interactions energy: -263.631 where: short stacking energy: -117.983 Base-Backbone interact. energy: -0.041 local terms energy: -130.376090 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -357.912260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.912260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.075858 (E_RNA) where: Base-Base interactions energy: -248.148 where: short stacking energy: -106.131 Base-Backbone interact. energy: -0.192 local terms energy: -109.735655 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -28.716 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: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -481.149324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.149324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.446320 (E_RNA) where: Base-Base interactions energy: -323.545 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.317 local terms energy: -157.583811 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -40.831 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: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -477.565570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.565570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.823547 (E_RNA) where: Base-Base interactions energy: -326.572 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.051 local terms energy: -151.200823 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -449.127192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.127192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.241992 (E_RNA) where: Base-Base interactions energy: -305.531 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.504 local terms energy: -143.207163 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -39.877 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: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -453.492224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.492224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.616339 (E_RNA) where: Base-Base interactions energy: -301.587 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.030 local terms energy: -151.998522 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -435.289988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.289988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.496626 (E_RNA) where: Base-Base interactions energy: -306.672 where: short stacking energy: -137.849 Base-Backbone interact. energy: -0.529 local terms energy: -128.295643 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -438.753521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.753521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.128193 (E_RNA) where: Base-Base interactions energy: -299.199 where: short stacking energy: -124.848 Base-Backbone interact. energy: -0.826 local terms energy: -139.103383 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -41.836 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: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -410.820008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.820008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.993201 (E_RNA) where: Base-Base interactions energy: -282.566 where: short stacking energy: -123.605 Base-Backbone interact. energy: -0.440 local terms energy: -127.987455 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -34.988 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: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -373.338947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.338947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.624782 (E_RNA) where: Base-Base interactions energy: -259.751 where: short stacking energy: -114.783 Base-Backbone interact. energy: -0.029 local terms energy: -113.844771 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -28.808 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: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -376.202999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.202999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.468808 (E_RNA) where: Base-Base interactions energy: -262.811 where: short stacking energy: -109.115 Base-Backbone interact. energy: -0.119 local terms energy: -113.538784 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -27.976 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: 498 Temperature: 1.350000 Total energy: -379.157321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.157321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.557379 (E_RNA) where: Base-Base interactions energy: -269.551 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.178 local terms energy: -109.828332 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -27.537 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: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -469.221241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.221241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.523552 (E_RNA) where: Base-Base interactions energy: -318.297 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.572 local terms energy: -150.654398 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -469.521043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.521043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.553309 (E_RNA) where: Base-Base interactions energy: -317.034 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.015 local terms energy: -152.503799 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -458.087554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.087554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.303186 (E_RNA) where: Base-Base interactions energy: -314.656 where: short stacking energy: -151.066 Base-Backbone interact. energy: -0.122 local terms energy: -143.525204 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -450.281739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.281739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.871210 (E_RNA) where: Base-Base interactions energy: -305.594 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.042 local terms energy: -145.235618 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -37.977 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: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -441.728110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.728110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.054010 (E_RNA) where: Base-Base interactions energy: -297.441 where: short stacking energy: -136.412 Base-Backbone interact. energy: -0.154 local terms energy: -144.459272 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -425.313960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.313960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.978624 (E_RNA) where: Base-Base interactions energy: -290.092 where: short stacking energy: -129.435 Base-Backbone interact. energy: -0.240 local terms energy: -135.646787 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -410.123159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.123159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.225111 (E_RNA) where: Base-Base interactions energy: -271.274 where: short stacking energy: -112.377 Base-Backbone interact. energy: 0.107 local terms energy: -139.058202 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -33.419 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: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -360.218254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.218254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.662966 (E_RNA) where: Base-Base interactions energy: -250.375 where: short stacking energy: -106.226 Base-Backbone interact. energy: -0.645 local terms energy: -109.642444 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -22.355 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: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -369.238197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.238197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.506944 (E_RNA) where: Base-Base interactions energy: -247.892 where: short stacking energy: -101.742 Base-Backbone interact. energy: -0.492 local terms energy: -121.123724 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -337.021051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.021051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.557396 (E_RNA) where: Base-Base interactions energy: -236.146 where: short stacking energy: -100.213 Base-Backbone interact. energy: 0.696 local terms energy: -102.107462 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -17.676 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: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -477.713034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.713034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.001421 (E_RNA) where: Base-Base interactions energy: -321.393 where: short stacking energy: -153.856 Base-Backbone interact. energy: -0.005 local terms energy: -156.603423 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -456.986933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.986933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.159251 (E_RNA) where: Base-Base interactions energy: -305.578 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.371 local terms energy: -151.210217 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -467.965483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.965483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.281601 (E_RNA) where: Base-Base interactions energy: -317.512 where: short stacking energy: -146.064 Base-Backbone interact. energy: -1.763 local terms energy: -149.006271 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -42.151 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: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -451.985734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.985734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.060172 (E_RNA) where: Base-Base interactions energy: -308.434 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.008 local terms energy: -143.618452 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -444.570375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.570375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.837154 (E_RNA) where: Base-Base interactions energy: -299.975 where: short stacking energy: -133.329 Base-Backbone interact. energy: 0.549 local terms energy: -145.411100 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -42.939 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: 500 Temperature: 1.150000 Total energy: -419.428231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.428231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.861638 (E_RNA) where: Base-Base interactions energy: -272.866 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.940 local terms energy: -146.056103 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -36.898 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: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -415.051418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.051418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.227086 (E_RNA) where: Base-Base interactions energy: -272.041 where: short stacking energy: -122.209 Base-Backbone interact. energy: -0.403 local terms energy: -142.782534 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -40.035 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: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -390.728504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.728504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.143442 (E_RNA) where: Base-Base interactions energy: -261.154 where: short stacking energy: -109.752 Base-Backbone interact. energy: -1.030 local terms energy: -128.959576 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -31.228 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: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -373.535479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.535479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.632021 (E_RNA) where: Base-Base interactions energy: -253.817 where: short stacking energy: -107.649 Base-Backbone interact. energy: 0.325 local terms energy: -120.140715 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -21.371 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: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -358.570525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.570525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.601100 (E_RNA) where: Base-Base interactions energy: -247.458 where: short stacking energy: -105.075 Base-Backbone interact. energy: -0.310 local terms energy: -110.833233 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -23.217 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: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -482.351869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.351869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.378938 (E_RNA) where: Base-Base interactions energy: -322.286 where: short stacking energy: -146.139 Base-Backbone interact. energy: -1.861 local terms energy: -158.231504 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -466.027684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.027684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.177224 (E_RNA) where: Base-Base interactions energy: -314.684 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.292 local terms energy: -151.201358 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -461.058982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.058982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.273485 (E_RNA) where: Base-Base interactions energy: -307.734 where: short stacking energy: -146.175 Base-Backbone interact. energy: 0.748 local terms energy: -154.287942 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -44.055 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: 501 Temperature: 1.050000 Total energy: -444.727022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.727022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.016857 (E_RNA) where: Base-Base interactions energy: -306.112 where: short stacking energy: -136.760 Base-Backbone interact. energy: -0.201 local terms energy: -138.704095 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -40.758 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: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -438.640124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.640124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.784321 (E_RNA) where: Base-Base interactions energy: -295.108 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.041 local terms energy: -143.635559 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -39.542 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: 501 Temperature: 1.150000 Total energy: -421.682788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.682788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.094979 (E_RNA) where: Base-Base interactions energy: -280.277 where: short stacking energy: -121.770 Base-Backbone interact. energy: -0.018 local terms energy: -141.799982 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -417.744073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.744073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.191437 (E_RNA) where: Base-Base interactions energy: -288.949 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.070 local terms energy: -129.173090 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -395.158028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.158028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.511664 (E_RNA) where: Base-Base interactions energy: -263.131 where: short stacking energy: -104.579 Base-Backbone interact. energy: -1.016 local terms energy: -131.364531 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -30.891 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: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -380.415103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.415103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.703257 (E_RNA) where: Base-Base interactions energy: -258.732 where: short stacking energy: -109.583 Base-Backbone interact. energy: 0.510 local terms energy: -122.480913 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -24.219 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: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -369.434733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.434733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.401297 (E_RNA) where: Base-Base interactions energy: -247.390 where: short stacking energy: -103.273 Base-Backbone interact. energy: 1.704 local terms energy: -124.714729 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -23.265 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 24488360 moves confirmed later: 28096011 all moves confirmed: 52584371 percent of confirmed moves: 6.573046 current total energy: -420.800643 recalc. total energy: -420.800643 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 23778714 moves confirmed later: 27140904 all moves confirmed: 50919618 percent of confirmed moves: 6.364952 current total energy: -425.521436 recalc. total energy: -425.521436 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 24156268 moves confirmed later: 27689152 all moves confirmed: 51845420 percent of confirmed moves: 6.480677 current total energy: -393.369361 recalc. total energy: -393.369361 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 24192916 moves confirmed later: 27717152 all moves confirmed: 51910068 percent of confirmed moves: 6.488759 current total energy: -395.999266 recalc. total energy: -395.999266 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 24838628 moves confirmed later: 28594769 all moves confirmed: 53433397 percent of confirmed moves: 6.679175 current total energy: -383.939595 recalc. total energy: -383.939595 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 23197032 moves confirmed later: 26297869 all moves confirmed: 49494901 percent of confirmed moves: 6.186863 current total energy: -358.500972 recalc. total energy: -358.500972 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 24493924 moves confirmed later: 28167211 all moves confirmed: 52661135 percent of confirmed moves: 6.582642 current total energy: -352.081247 recalc. total energy: -352.081247 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 22936375 moves confirmed later: 25918968 all moves confirmed: 48855343 percent of confirmed moves: 6.106918 current total energy: -375.873836 recalc. total energy: -375.873836 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 23851667 moves confirmed later: 27249776 all moves confirmed: 51101443 percent of confirmed moves: 6.387680 current total energy: -300.816119 recalc. total energy: -300.816119 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 24568637 moves confirmed later: 28271291 all moves confirmed: 52839928 percent of confirmed moves: 6.604991 current total energy: -299.918256 recalc. total energy: -299.918256 out arg RESULTS//1/S100A9_5UTR_with_con-21677afa_01 Time of doing 8000000 iterations: 5430.151 seconds