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/DAPT-2ac5eba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-2ac5eba8/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-2ac5eba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-2ac5eba8/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-2ac5eba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-2ac5eba8/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-2ac5eba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-2ac5eba8/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-2ac5eba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-2ac5eba8/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-2ac5eba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-2ac5eba8/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-2ac5eba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-2ac5eba8/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-2ac5eba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-2ac5eba8/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-2ac5eba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-2ac5eba8/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/DAPT-2ac5eba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DAPT-2ac5eba8/inputs/seq.fa: 1 curr_seq: _GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUGUUGUGAGCCUCCUAACAUUUAGAGCCGUGUCGUACGAACUAUGACCCAGUGCCCGCUUAUUCUUGUCUCCC 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................(((.....)))...(((.....)))...........(((....))).............._ nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 32, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 52, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 61 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (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: 1 Temperature: 1.100000 Total energy: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (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: 1 Temperature: 1.150000 Total energy: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_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: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -63.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485759 (E_RNA) where: Base-Base interactions energy: -8.400 where: short stacking energy: -8.400 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 241.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -438.821678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.821678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.616464 (E_RNA) where: Base-Base interactions energy: -228.083 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.325 local terms energy: -214.208745 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -506.549892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.549892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.117455 (E_RNA) where: Base-Base interactions energy: -276.583 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.904 local terms energy: -229.630559 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -32.329 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -449.991803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.991803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.237011 (E_RNA) where: Base-Base interactions energy: -240.323 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.259 local terms energy: -213.655480 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -458.072778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.072778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.397605 (E_RNA) where: Base-Base interactions energy: -257.403 where: short stacking energy: -135.386 Base-Backbone interact. energy: 0.153 local terms energy: -204.147795 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -409.507814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.507814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.406143 (E_RNA) where: Base-Base interactions energy: -234.506 where: short stacking energy: -120.792 Base-Backbone interact. energy: -1.154 local terms energy: -175.746680 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -403.198878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.198878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.295128 (E_RNA) where: Base-Base interactions energy: -210.272 where: short stacking energy: -111.096 Base-Backbone interact. energy: 2.990 local terms energy: -197.012842 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -350.860103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.860103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.466382 (E_RNA) where: Base-Base interactions energy: -188.521 where: short stacking energy: -95.948 Base-Backbone interact. energy: -1.384 local terms energy: -166.561836 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 5.606 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -381.467131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.467131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.814200 (E_RNA) where: Base-Base interactions energy: -216.915 where: short stacking energy: -127.958 Base-Backbone interact. energy: -0.155 local terms energy: -167.744326 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 3.347 (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: 2 Temperature: 1.300000 Total energy: -273.141650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.141650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.452103 (E_RNA) where: Base-Base interactions energy: -146.230 where: short stacking energy: -72.516 Base-Backbone interact. energy: 0.567 local terms energy: -138.789037 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: 3.690 Dist. restrs. and SS energy: 11.310 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -249.276335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.276335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.185374 (E_RNA) where: Base-Base interactions energy: -113.898 where: short stacking energy: -69.529 Base-Backbone interact. energy: 0.446 local terms energy: -138.733602 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -510.010782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.010782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.288363 (E_RNA) where: Base-Base interactions energy: -300.356 where: short stacking energy: -198.516 Base-Backbone interact. energy: -0.446 local terms energy: -220.486854 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -506.075070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.075070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.254490 (E_RNA) where: Base-Base interactions energy: -298.690 where: short stacking energy: -160.266 Base-Backbone interact. energy: -1.235 local terms energy: -206.329985 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -26.335 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -455.430301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.430301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.715097 (E_RNA) where: Base-Base interactions energy: -248.139 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.344 local terms energy: -209.232534 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -453.478005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.478005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.749565 (E_RNA) where: Base-Base interactions energy: -276.151 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.145 local terms energy: -178.453962 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -34.576 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -435.907448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.907448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.248495 (E_RNA) where: Base-Base interactions energy: -247.142 where: short stacking energy: -124.662 Base-Backbone interact. energy: -1.500 local terms energy: -191.606712 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -438.008195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.008195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.164647 (E_RNA) where: Base-Base interactions energy: -273.537 where: short stacking energy: -124.811 Base-Backbone interact. energy: -0.067 local terms energy: -164.560623 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -18.117 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -423.638734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.638734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.146404 (E_RNA) where: Base-Base interactions energy: -256.823 where: short stacking energy: -101.755 Base-Backbone interact. energy: 0.863 local terms energy: -175.186964 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -387.161690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.161690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.232668 (E_RNA) where: Base-Base interactions energy: -213.576 where: short stacking energy: -95.847 Base-Backbone interact. energy: -0.549 local terms energy: -173.107816 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -353.724356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.724356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.449996 (E_RNA) where: Base-Base interactions energy: -180.368 where: short stacking energy: -93.044 Base-Backbone interact. energy: -1.203 local terms energy: -174.879393 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -313.870211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.870211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.693216 (E_RNA) where: Base-Base interactions energy: -166.674 where: short stacking energy: -84.030 Base-Backbone interact. energy: -0.435 local terms energy: -149.585071 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -560.243930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069030 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.937 local terms energy: -223.882529 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -35.677 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -524.510697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.510697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.498606 (E_RNA) where: Base-Base interactions energy: -301.979 where: short stacking energy: -190.660 Base-Backbone interact. energy: -1.638 local terms energy: -227.882103 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 6.988 (S_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: -451.150173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.150173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.646605 (E_RNA) where: Base-Base interactions energy: -242.979 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.224 local terms energy: -210.444270 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -495.589418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.589418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.709143 (E_RNA) where: Base-Base interactions energy: -298.146 where: short stacking energy: -138.805 Base-Backbone interact. energy: -1.403 local terms energy: -196.159537 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -512.155811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.155811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.738248 (E_RNA) where: Base-Base interactions energy: -312.258 where: short stacking energy: -128.607 Base-Backbone interact. energy: -1.248 local terms energy: -199.232071 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -459.436892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.436892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.823644 (E_RNA) where: Base-Base interactions energy: -261.003 where: short stacking energy: -134.818 Base-Backbone interact. energy: -0.461 local terms energy: -198.359470 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -26.777 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -416.989527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.989527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.194332 (E_RNA) where: Base-Base interactions energy: -228.970 where: short stacking energy: -120.501 Base-Backbone interact. energy: -0.636 local terms energy: -187.588448 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -24.707 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -447.750672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.750672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.352243 (E_RNA) where: Base-Base interactions energy: -295.316 where: short stacking energy: -121.361 Base-Backbone interact. energy: 1.699 local terms energy: -155.735805 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -374.865434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.865434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.000854 (E_RNA) where: Base-Base interactions energy: -229.721 where: short stacking energy: -120.149 Base-Backbone interact. energy: -1.602 local terms energy: -143.678652 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -20.309 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -288.661199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.661199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.599001 (E_RNA) where: Base-Base interactions energy: -159.841 where: short stacking energy: -84.343 Base-Backbone interact. energy: -0.769 local terms energy: -130.988403 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 2.938 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -623.172296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.172296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.149115 (E_RNA) where: Base-Base interactions energy: -382.788 where: short stacking energy: -194.980 Base-Backbone interact. energy: -0.552 local terms energy: -240.809111 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -522.849840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.849840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.741120 (E_RNA) where: Base-Base interactions energy: -307.268 where: short stacking energy: -155.489 Base-Backbone interact. energy: 1.422 local terms energy: -219.895616 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -514.071868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.071868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.710394 (E_RNA) where: Base-Base interactions energy: -317.418 where: short stacking energy: -165.581 Base-Backbone interact. energy: 1.145 local terms energy: -204.437125 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -553.654554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.654554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899988 (E_RNA) where: Base-Base interactions energy: -342.987 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.112 local terms energy: -210.800575 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.090 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -499.906744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.906744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.795520 (E_RNA) where: Base-Base interactions energy: -294.086 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.665 local terms energy: -206.043762 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -32.163 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: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -460.076982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.076982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.265892 (E_RNA) where: Base-Base interactions energy: -276.213 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.407 local terms energy: -183.646033 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -20.942 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: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -392.384508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.384508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.632140 (E_RNA) where: Base-Base interactions energy: -233.300 where: short stacking energy: -111.863 Base-Backbone interact. energy: -0.712 local terms energy: -158.619757 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -7.269 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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -478.354631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.354631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.803527 (E_RNA) where: Base-Base interactions energy: -312.043 where: short stacking energy: -126.683 Base-Backbone interact. energy: -1.475 local terms energy: -167.285085 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 2.449 (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: 5 Temperature: 1.300000 Total energy: -374.656455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.656455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.084836 (E_RNA) where: Base-Base interactions energy: -215.692 where: short stacking energy: -114.598 Base-Backbone interact. energy: 0.066 local terms energy: -159.458800 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -11.131 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -349.139447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.139447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.946678 (E_RNA) where: Base-Base interactions energy: -201.227 where: short stacking energy: -105.603 Base-Backbone interact. energy: -0.910 local terms energy: -147.809918 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -11.465 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -635.815264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.815264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.251730 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -198.147 Base-Backbone interact. energy: -0.691 local terms energy: -230.460468 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -46.846 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -534.046761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.046761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.067599 (E_RNA) where: Base-Base interactions energy: -327.840 where: short stacking energy: -172.916 Base-Backbone interact. energy: 0.217 local terms energy: -210.445202 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 4.021 (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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -565.846214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.846214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000623 (E_RNA) where: Base-Base interactions energy: -341.018 where: short stacking energy: -159.385 Base-Backbone interact. energy: -1.876 local terms energy: -223.106474 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -35.789 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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -499.675557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.675557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089633 (E_RNA) where: Base-Base interactions energy: -297.355 where: short stacking energy: -148.806 Base-Backbone interact. energy: 0.469 local terms energy: -209.203334 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -517.089637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.089637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.696814 (E_RNA) where: Base-Base interactions energy: -315.061 where: short stacking energy: -150.929 Base-Backbone interact. energy: 0.936 local terms energy: -203.571152 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -502.150200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.150200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.205761 (E_RNA) where: Base-Base interactions energy: -313.574 where: short stacking energy: -141.840 Base-Backbone interact. energy: -1.070 local terms energy: -187.561633 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -34.682 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: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -527.669884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.669884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785092 (E_RNA) where: Base-Base interactions energy: -339.614 where: short stacking energy: -145.675 Base-Backbone interact. energy: -0.957 local terms energy: -188.214190 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -391.212763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.212763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.506886 (E_RNA) where: Base-Base interactions energy: -219.326 where: short stacking energy: -106.462 Base-Backbone interact. energy: 3.516 local terms energy: -175.697114 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -22.822 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -357.274011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.274011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.811852 (E_RNA) where: Base-Base interactions energy: -190.038 where: short stacking energy: -88.504 Base-Backbone interact. energy: -0.742 local terms energy: -167.032226 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -360.860109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.860109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.081754 (E_RNA) where: Base-Base interactions energy: -198.016 where: short stacking energy: -86.410 Base-Backbone interact. energy: -1.207 local terms energy: -162.858942 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -639.085343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.085343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.360434 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -200.873 Base-Backbone interact. energy: -1.005 local terms energy: -224.111384 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -51.012 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: 7 Temperature: 0.950000 Total energy: -626.856584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.856584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.897760 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -197.193 Base-Backbone interact. energy: -0.169 local terms energy: -229.031072 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -53.795 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -540.287419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.920174 (E_RNA) where: Base-Base interactions energy: -324.599 where: short stacking energy: -177.672 Base-Backbone interact. energy: -1.258 local terms energy: -225.063952 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 10.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -535.916213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.916213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.163167 (E_RNA) where: Base-Base interactions energy: -328.853 where: short stacking energy: -158.868 Base-Backbone interact. energy: -1.123 local terms energy: -206.186657 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -36.593 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: 7 Temperature: 1.100000 Total energy: -441.644836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.644836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.254929 (E_RNA) where: Base-Base interactions energy: -260.217 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.087 local terms energy: -186.951465 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -557.218790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.218790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.490071 (E_RNA) where: Base-Base interactions energy: -355.185 where: short stacking energy: -156.796 Base-Backbone interact. energy: 1.230 local terms energy: -203.534964 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -38.857 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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -500.510397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.510397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.413217 (E_RNA) where: Base-Base interactions energy: -311.771 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.221 local terms energy: -189.421368 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -39.903 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -405.923021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.923021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.795022 (E_RNA) where: Base-Base interactions energy: -241.196 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.593 local terms energy: -165.005839 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -17.762 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -366.119423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.119423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.146102 (E_RNA) where: Base-Base interactions energy: -217.731 where: short stacking energy: -88.193 Base-Backbone interact. energy: -0.144 local terms energy: -148.271535 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -10.819 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -354.190147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.190147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.658827 (E_RNA) where: Base-Base interactions energy: -200.221 where: short stacking energy: -86.342 Base-Backbone interact. energy: -2.212 local terms energy: -152.225763 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -15.955 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -640.215057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.215057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.725385 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -214.535 Base-Backbone interact. energy: -0.302 local terms energy: -235.080729 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -615.853401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.853401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.713686 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -189.113 Base-Backbone interact. energy: -0.508 local terms energy: -209.054509 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -564.863808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.863808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.065200 (E_RNA) where: Base-Base interactions energy: -344.674 where: short stacking energy: -176.785 Base-Backbone interact. energy: 0.122 local terms energy: -220.514008 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -42.286 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -522.644071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.644071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.259747 (E_RNA) where: Base-Base interactions energy: -324.024 where: short stacking energy: -153.309 Base-Backbone interact. energy: -1.659 local terms energy: -200.576200 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -536.997662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.997662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.792095 (E_RNA) where: Base-Base interactions energy: -339.945 where: short stacking energy: -131.531 Base-Backbone interact. energy: -1.704 local terms energy: -196.143609 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -423.044782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.044782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.764757 (E_RNA) where: Base-Base interactions energy: -256.949 where: short stacking energy: -152.550 Base-Backbone interact. energy: -1.813 local terms energy: -172.002667 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -498.924308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.924308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.295030 (E_RNA) where: Base-Base interactions energy: -294.544 where: short stacking energy: -139.060 Base-Backbone interact. energy: 0.920 local terms energy: -205.671207 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -35.010 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: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -390.717149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.717149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.989457 (E_RNA) where: Base-Base interactions energy: -219.169 where: short stacking energy: -110.911 Base-Backbone interact. energy: 1.383 local terms energy: -173.203983 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -357.529929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.529929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.658461 (E_RNA) where: Base-Base interactions energy: -219.160 where: short stacking energy: -93.290 Base-Backbone interact. energy: -0.846 local terms energy: -137.652259 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -1.642 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: 8 Temperature: 1.350000 Total energy: -366.517823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.517823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.785950 (E_RNA) where: Base-Base interactions energy: -208.268 where: short stacking energy: -86.958 Base-Backbone interact. energy: -0.749 local terms energy: -157.769389 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -15.193 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -655.178547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.178547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.279049 (E_RNA) where: Base-Base interactions energy: -427.980 where: short stacking energy: -192.565 Base-Backbone interact. energy: -0.881 local terms energy: -226.417928 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -606.776554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.776554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.974063 (E_RNA) where: Base-Base interactions energy: -378.100 where: short stacking energy: -200.038 Base-Backbone interact. energy: -0.522 local terms energy: -228.351799 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -47.781 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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -581.855457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.855457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.980411 (E_RNA) where: Base-Base interactions energy: -366.543 where: short stacking energy: -181.945 Base-Backbone interact. energy: -0.482 local terms energy: -214.955512 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -529.295450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.295450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.753293 (E_RNA) where: Base-Base interactions energy: -329.686 where: short stacking energy: -144.614 Base-Backbone interact. energy: -2.013 local terms energy: -201.054140 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 3.458 (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: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -563.183108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.183108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384895 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -149.926 Base-Backbone interact. energy: -2.642 local terms energy: -184.498327 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -494.708659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.708659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.218441 (E_RNA) where: Base-Base interactions energy: -304.805 where: short stacking energy: -139.547 Base-Backbone interact. energy: -1.949 local terms energy: -188.464705 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -34.953 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: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -408.175949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.175949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.713064 (E_RNA) where: Base-Base interactions energy: -244.062 where: short stacking energy: -111.944 Base-Backbone interact. energy: -1.469 local terms energy: -166.182609 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -380.709542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.709542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.290457 (E_RNA) where: Base-Base interactions energy: -213.742 where: short stacking energy: -111.719 Base-Backbone interact. energy: -1.544 local terms energy: -166.004479 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -20.304 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: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -389.464893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.464893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.681791 (E_RNA) where: Base-Base interactions energy: -215.284 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.822 local terms energy: -173.575756 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -381.471848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.471848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.781069 (E_RNA) where: Base-Base interactions energy: -210.892 where: short stacking energy: -109.678 Base-Backbone interact. energy: -0.703 local terms energy: -170.186242 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -11.088 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -683.710881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.710881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.906059 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -188.007 Base-Backbone interact. energy: -1.719 local terms energy: -246.005397 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -47.043 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -623.136475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.136475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.833513 (E_RNA) where: Base-Base interactions energy: -382.289 where: short stacking energy: -184.192 Base-Backbone interact. energy: -1.812 local terms energy: -239.732780 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -610.333844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.333844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.506148 (E_RNA) where: Base-Base interactions energy: -380.975 where: short stacking energy: -183.478 Base-Backbone interact. energy: -1.001 local terms energy: -228.530392 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -47.530 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: 10 Temperature: 1.050000 Total energy: -498.061878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.061878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.996446 (E_RNA) where: Base-Base interactions energy: -306.270 where: short stacking energy: -151.375 Base-Backbone interact. energy: 0.005 local terms energy: -196.731850 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -594.384117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490429 (E_RNA) where: Base-Base interactions energy: -373.596 where: short stacking energy: -164.721 Base-Backbone interact. energy: -1.719 local terms energy: -219.175127 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -489.118520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.118520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.257014 (E_RNA) where: Base-Base interactions energy: -298.498 where: short stacking energy: -140.548 Base-Backbone interact. energy: -1.838 local terms energy: -188.920133 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -34.125 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -407.499938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.499938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.803795 (E_RNA) where: Base-Base interactions energy: -233.280 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.574 local terms energy: -173.949958 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -14.039 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: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -342.117639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.117639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.444690 (E_RNA) where: Base-Base interactions energy: -194.715 where: short stacking energy: -89.844 Base-Backbone interact. energy: 0.472 local terms energy: -153.201564 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 5.327 (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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -405.005193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.005193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.499244 (E_RNA) where: Base-Base interactions energy: -239.665 where: short stacking energy: -113.339 Base-Backbone interact. energy: -1.934 local terms energy: -165.900121 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -398.726092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.726092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.428132 (E_RNA) where: Base-Base interactions energy: -240.996 where: short stacking energy: -100.817 Base-Backbone interact. energy: -0.449 local terms energy: -157.983049 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -689.068433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.068433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.510309 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -212.673 Base-Backbone interact. energy: 0.623 local terms energy: -247.588537 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -49.912 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: 11 Temperature: 0.950000 Total energy: -625.526023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.526023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.643193 (E_RNA) where: Base-Base interactions energy: -398.006 where: short stacking energy: -184.290 Base-Backbone interact. energy: 0.375 local terms energy: -228.011388 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -51.044 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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -586.442178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276616 (E_RNA) where: Base-Base interactions energy: -366.021 where: short stacking energy: -184.971 Base-Backbone interact. energy: 1.355 local terms energy: -222.610795 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -578.396774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.396774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.321532 (E_RNA) where: Base-Base interactions energy: -379.714 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.020 local terms energy: -199.586823 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -512.762034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.762034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.851881 (E_RNA) where: Base-Base interactions energy: -331.957 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.904 local terms energy: -182.991514 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 3.090 (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: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -483.132708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.132708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.982382 (E_RNA) where: Base-Base interactions energy: -297.266 where: short stacking energy: -140.256 Base-Backbone interact. energy: 2.712 local terms energy: -190.427965 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -420.819143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.819143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.996426 (E_RNA) where: Base-Base interactions energy: -243.700 where: short stacking energy: -109.030 Base-Backbone interact. energy: -0.085 local terms energy: -177.211454 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -435.652209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.652209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.877845 (E_RNA) where: Base-Base interactions energy: -254.236 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.794 local terms energy: -181.848362 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 1.226 (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: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -341.801335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.801335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.951764 (E_RNA) where: Base-Base interactions energy: -181.287 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.120 local terms energy: -160.544584 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -18.806 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: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -413.391039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.391039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.238616 (E_RNA) where: Base-Base interactions energy: -240.302 where: short stacking energy: -114.361 Base-Backbone interact. energy: -0.883 local terms energy: -173.052878 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -645.950614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.950614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.096528 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -193.996 Base-Backbone interact. energy: -2.487 local terms energy: -239.820674 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -53.165 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: 12 Temperature: 0.950000 Total energy: -660.676804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.676804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.878013 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -188.184 Base-Backbone interact. energy: 0.288 local terms energy: -240.801913 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -46.888 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: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -610.465096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.465096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.537105 (E_RNA) where: Base-Base interactions energy: -396.886 where: short stacking energy: -173.016 Base-Backbone interact. energy: -1.783 local terms energy: -211.867527 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -551.580202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.580202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.962531 (E_RNA) where: Base-Base interactions energy: -339.204 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.951 local terms energy: -211.808330 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -45.090 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: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -489.040955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.040955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.353064 (E_RNA) where: Base-Base interactions energy: -296.914 where: short stacking energy: -130.900 Base-Backbone interact. energy: 2.634 local terms energy: -200.072768 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 5.312 (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: 12 Temperature: 1.150000 Total energy: -519.201983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.201983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.553833 (E_RNA) where: Base-Base interactions energy: -305.113 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.887 local terms energy: -213.554054 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -457.112465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.112465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.723894 (E_RNA) where: Base-Base interactions energy: -286.533 where: short stacking energy: -126.464 Base-Backbone interact. energy: -1.074 local terms energy: -170.116847 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -408.426745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.426745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.706898 (E_RNA) where: Base-Base interactions energy: -242.061 where: short stacking energy: -103.945 Base-Backbone interact. energy: -1.421 local terms energy: -165.225506 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -10.068 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -366.379110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.379110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.618660 (E_RNA) where: Base-Base interactions energy: -218.394 where: short stacking energy: -100.181 Base-Backbone interact. energy: 0.763 local terms energy: -148.987458 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -8.916 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: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -329.307726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.307726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.990266 (E_RNA) where: Base-Base interactions energy: -191.196 where: short stacking energy: -85.868 Base-Backbone interact. energy: -1.463 local terms energy: -137.331605 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -643.296912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.296912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.486257 (E_RNA) where: Base-Base interactions energy: -414.316 where: short stacking energy: -184.215 Base-Backbone interact. energy: -0.161 local terms energy: -229.009145 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -680.297081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.297081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.033778 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -198.888 Base-Backbone interact. energy: -0.510 local terms energy: -239.826123 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -55.564 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: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -627.868812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.868812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.237368 (E_RNA) where: Base-Base interactions energy: -406.775 where: short stacking energy: -189.103 Base-Backbone interact. energy: 0.071 local terms energy: -221.533890 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -539.781776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.781776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.935729 (E_RNA) where: Base-Base interactions energy: -314.914 where: short stacking energy: -168.898 Base-Backbone interact. energy: 0.976 local terms energy: -225.997559 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -512.644382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.644382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.427445 (E_RNA) where: Base-Base interactions energy: -317.276 where: short stacking energy: -166.728 Base-Backbone interact. energy: 5.517 local terms energy: -206.668816 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 5.783 (S_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: 13 Temperature: 1.150000 Total energy: -509.093252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.093252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.156688 (E_RNA) where: Base-Base interactions energy: -290.676 where: short stacking energy: -152.290 Base-Backbone interact. energy: -1.302 local terms energy: -217.178570 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -40.893 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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -488.004110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.004110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.086187 (E_RNA) where: Base-Base interactions energy: -310.241 where: short stacking energy: -126.778 Base-Backbone interact. energy: 1.074 local terms energy: -178.918515 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -26.675 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -423.162816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.162816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.237982 (E_RNA) where: Base-Base interactions energy: -239.932 where: short stacking energy: -111.543 Base-Backbone interact. energy: -1.355 local terms energy: -181.950905 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -17.551 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: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -355.532518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.532518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.429548 (E_RNA) where: Base-Base interactions energy: -198.983 where: short stacking energy: -87.035 Base-Backbone interact. energy: -0.573 local terms energy: -156.873315 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -362.055059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.055059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.438532 (E_RNA) where: Base-Base interactions energy: -211.446 where: short stacking energy: -103.115 Base-Backbone interact. energy: -0.915 local terms energy: -150.078131 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -11.341 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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -690.763101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.763101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.876560 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -202.734 Base-Backbone interact. energy: -1.801 local terms energy: -254.123398 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -60.068 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: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -623.490827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.490827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.595088 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -183.745 Base-Backbone interact. energy: -1.770 local terms energy: -222.220936 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -39.849 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: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -625.541059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.541059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.746682 (E_RNA) where: Base-Base interactions energy: -411.868 where: short stacking energy: -173.942 Base-Backbone interact. energy: -1.177 local terms energy: -212.701124 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -37.318 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -511.150588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.150588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.350249 (E_RNA) where: Base-Base interactions energy: -316.190 where: short stacking energy: -153.580 Base-Backbone interact. energy: -1.590 local terms energy: -193.570754 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -31.529 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: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -468.019354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.019354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.099404 (E_RNA) where: Base-Base interactions energy: -291.801 where: short stacking energy: -127.515 Base-Backbone interact. energy: -0.394 local terms energy: -175.903971 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -29.004 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: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -475.130017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.130017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.479514 (E_RNA) where: Base-Base interactions energy: -280.707 where: short stacking energy: -153.635 Base-Backbone interact. energy: -1.124 local terms energy: -197.647831 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 4.349 (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: 14 Temperature: 1.200000 Total energy: -495.611391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.611391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.232706 (E_RNA) where: Base-Base interactions energy: -316.239 where: short stacking energy: -156.722 Base-Backbone interact. energy: 2.906 local terms energy: -182.898844 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -41.448 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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -405.169102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.169102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.464134 (E_RNA) where: Base-Base interactions energy: -245.209 where: short stacking energy: -123.987 Base-Backbone interact. energy: 0.168 local terms energy: -160.422924 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -23.545 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: 14 Temperature: 1.300000 Total energy: -365.270918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.270918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.361807 (E_RNA) where: Base-Base interactions energy: -215.244 where: short stacking energy: -98.871 Base-Backbone interact. energy: -1.782 local terms energy: -148.335786 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -9.010 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: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -335.640044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.640044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.128937 (E_RNA) where: Base-Base interactions energy: -205.067 where: short stacking energy: -85.636 Base-Backbone interact. energy: 0.166 local terms energy: -131.228005 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -1.928 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: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -691.816524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.816524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.864717 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -202.299 Base-Backbone interact. energy: -4.803 local terms energy: -247.601736 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -661.735225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.735225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.897262 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -191.948 Base-Backbone interact. energy: -0.847 local terms energy: -223.057499 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -46.170 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: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -616.375660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.375660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.077591 (E_RNA) where: Base-Base interactions energy: -395.590 where: short stacking energy: -189.088 Base-Backbone interact. energy: 0.522 local terms energy: -222.009395 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -45.099 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -504.733229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.733229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.840596 (E_RNA) where: Base-Base interactions energy: -326.400 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.100 local terms energy: -178.340478 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -27.704 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: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -512.489954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.489954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.812648 (E_RNA) where: Base-Base interactions energy: -310.668 where: short stacking energy: -146.140 Base-Backbone interact. energy: -0.201 local terms energy: -201.943733 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -32.378 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: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -515.497270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.497270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.121951 (E_RNA) where: Base-Base interactions energy: -318.583 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.338 local terms energy: -197.200355 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -431.187903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.187903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.987527 (E_RNA) where: Base-Base interactions energy: -256.145 where: short stacking energy: -119.196 Base-Backbone interact. energy: -1.878 local terms energy: -178.965229 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -381.762545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.762545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.874334 (E_RNA) where: Base-Base interactions energy: -203.410 where: short stacking energy: -98.434 Base-Backbone interact. energy: -1.867 local terms energy: -176.597743 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -11.577 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -352.684738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.684738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.130885 (E_RNA) where: Base-Base interactions energy: -189.358 where: short stacking energy: -104.743 Base-Backbone interact. energy: -0.976 local terms energy: -162.796965 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -10.102 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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -302.883631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.883631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.449317 (E_RNA) where: Base-Base interactions energy: -167.845 where: short stacking energy: -86.304 Base-Backbone interact. energy: -0.835 local terms energy: -136.769158 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: 0.138 Dist. restrs. and SS energy: 2.566 (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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -697.839510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.839510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.062831 (E_RNA) where: Base-Base interactions energy: -451.455 where: short stacking energy: -200.975 Base-Backbone interact. energy: 0.009 local terms energy: -246.616780 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -47.756 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: 16 Temperature: 0.950000 Total energy: -656.990657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.990657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.192254 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -197.062 Base-Backbone interact. energy: 1.460 local terms energy: -234.086627 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -614.538434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.538434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.093638 (E_RNA) where: Base-Base interactions energy: -401.166 where: short stacking energy: -202.332 Base-Backbone interact. energy: -1.221 local terms energy: -212.706612 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -512.409493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.409493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.835907 (E_RNA) where: Base-Base interactions energy: -304.900 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.582 local terms energy: -207.354500 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -535.584551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.584551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.083336 (E_RNA) where: Base-Base interactions energy: -329.037 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.874 local terms energy: -206.173043 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -506.329284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.329284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.527067 (E_RNA) where: Base-Base interactions energy: -308.933 where: short stacking energy: -145.908 Base-Backbone interact. energy: -1.498 local terms energy: -196.096640 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -34.826 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -419.401400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.401400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.669486 (E_RNA) where: Base-Base interactions energy: -252.343 where: short stacking energy: -126.747 Base-Backbone interact. energy: -0.200 local terms energy: -170.126472 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -383.999881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.999881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.559311 (E_RNA) where: Base-Base interactions energy: -211.128 where: short stacking energy: -101.204 Base-Backbone interact. energy: -0.387 local terms energy: -173.043897 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -407.440301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.440301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.836307 (E_RNA) where: Base-Base interactions energy: -250.208 where: short stacking energy: -111.186 Base-Backbone interact. energy: 5.894 local terms energy: -163.522330 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -21.678 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: 16 Temperature: 1.350000 Total energy: -381.820670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.820670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.229750 (E_RNA) where: Base-Base interactions energy: -227.563 where: short stacking energy: -89.011 Base-Backbone interact. energy: -0.418 local terms energy: -154.248377 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -705.883850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.883850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.199409 (E_RNA) where: Base-Base interactions energy: -458.861 where: short stacking energy: -206.926 Base-Backbone interact. energy: 0.694 local terms energy: -248.032233 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -58.249 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -645.895693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.895693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.192872 (E_RNA) where: Base-Base interactions energy: -417.528 where: short stacking energy: -179.450 Base-Backbone interact. energy: -0.775 local terms energy: -227.890495 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -55.213 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -617.169680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.169680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.431765 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -178.266 Base-Backbone interact. energy: 0.409 local terms energy: -242.284517 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -578.588285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.832156 (E_RNA) where: Base-Base interactions energy: -372.097 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.775 local terms energy: -205.959595 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -42.258 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: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -549.518017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.518017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.748301 (E_RNA) where: Base-Base interactions energy: -359.542 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.391 local terms energy: -189.815627 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -494.126878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.126878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.868511 (E_RNA) where: Base-Base interactions energy: -292.606 where: short stacking energy: -142.934 Base-Backbone interact. energy: -3.354 local terms energy: -198.908433 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -478.720236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.720236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.078932 (E_RNA) where: Base-Base interactions energy: -288.973 where: short stacking energy: -147.423 Base-Backbone interact. energy: 1.216 local terms energy: -191.321474 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -31.038 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: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -440.386348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.386348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.423382 (E_RNA) where: Base-Base interactions energy: -274.698 where: short stacking energy: -123.764 Base-Backbone interact. energy: -0.621 local terms energy: -165.104473 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -29.048 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -350.859243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.859243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.601409 (E_RNA) where: Base-Base interactions energy: -207.939 where: short stacking energy: -88.877 Base-Backbone interact. energy: 0.447 local terms energy: -144.109927 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -7.026 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: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -357.205788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.205788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.741446 (E_RNA) where: Base-Base interactions energy: -193.821 where: short stacking energy: -94.433 Base-Backbone interact. energy: -1.213 local terms energy: -162.707948 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -5.057 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -721.287793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.287793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.402438 (E_RNA) where: Base-Base interactions energy: -489.943 where: short stacking energy: -196.572 Base-Backbone interact. energy: 1.099 local terms energy: -232.557937 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -666.536917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.536917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.750173 (E_RNA) where: Base-Base interactions energy: -419.355 where: short stacking energy: -201.309 Base-Backbone interact. energy: -0.854 local terms energy: -246.541144 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -61.251 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: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -614.961537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.961537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.092592 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -185.791 Base-Backbone interact. energy: 1.849 local terms energy: -212.467906 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -575.569943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.569943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237551 (E_RNA) where: Base-Base interactions energy: -355.592 where: short stacking energy: -178.429 Base-Backbone interact. energy: -1.308 local terms energy: -219.337606 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -562.292197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.292197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.657228 (E_RNA) where: Base-Base interactions energy: -352.985 where: short stacking energy: -176.196 Base-Backbone interact. energy: 1.382 local terms energy: -211.054404 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -509.407200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.407200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.747774 (E_RNA) where: Base-Base interactions energy: -318.115 where: short stacking energy: -129.463 Base-Backbone interact. energy: 1.545 local terms energy: -193.177779 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -482.913064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.913064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.047022 (E_RNA) where: Base-Base interactions energy: -292.606 where: short stacking energy: -123.916 Base-Backbone interact. energy: 0.966 local terms energy: -191.406742 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -30.706 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: 18 Temperature: 1.250000 Total energy: -420.289031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.289031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.460092 (E_RNA) where: Base-Base interactions energy: -243.702 where: short stacking energy: -123.397 Base-Backbone interact. energy: -1.418 local terms energy: -175.340529 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -330.759850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.759850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.085758 (E_RNA) where: Base-Base interactions energy: -181.785 where: short stacking energy: -81.562 Base-Backbone interact. energy: -0.880 local terms energy: -149.420308 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -12.091 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -378.015881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.015881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.462023 (E_RNA) where: Base-Base interactions energy: -219.249 where: short stacking energy: -107.034 Base-Backbone interact. energy: -1.067 local terms energy: -158.145439 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -708.116526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.116526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.278121 (E_RNA) where: Base-Base interactions energy: -476.965 where: short stacking energy: -204.565 Base-Backbone interact. energy: 2.302 local terms energy: -233.614822 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -55.792 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -664.151010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.151010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.330231 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -186.275 Base-Backbone interact. energy: -0.430 local terms energy: -232.218446 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -55.623 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: 19 Temperature: 1.000000 Total energy: -604.708134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.708134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.327889 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -176.970 Base-Backbone interact. energy: -1.112 local terms energy: -209.970796 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -622.887700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.887700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.155144 (E_RNA) where: Base-Base interactions energy: -381.527 where: short stacking energy: -180.785 Base-Backbone interact. energy: -0.718 local terms energy: -240.910462 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -533.078568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.078568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.281992 (E_RNA) where: Base-Base interactions energy: -315.845 where: short stacking energy: -169.743 Base-Backbone interact. energy: 0.716 local terms energy: -219.152395 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -555.908845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.908845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.482799 (E_RNA) where: Base-Base interactions energy: -335.978 where: short stacking energy: -154.365 Base-Backbone interact. energy: -1.671 local terms energy: -218.833849 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -38.172 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -488.115584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.115584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.236837 (E_RNA) where: Base-Base interactions energy: -291.452 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.295 local terms energy: -196.489835 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -415.272180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.272180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.892138 (E_RNA) where: Base-Base interactions energy: -224.182 where: short stacking energy: -87.216 Base-Backbone interact. energy: -0.760 local terms energy: -190.950321 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -379.965187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.965187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.542847 (E_RNA) where: Base-Base interactions energy: -206.585 where: short stacking energy: -99.122 Base-Backbone interact. energy: 1.092 local terms energy: -175.050384 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -17.522 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -373.051490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.051490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.184341 (E_RNA) where: Base-Base interactions energy: -218.481 where: short stacking energy: -95.335 Base-Backbone interact. energy: 0.500 local terms energy: -155.202996 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -6.345 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: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -698.532970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.532970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.752007 (E_RNA) where: Base-Base interactions energy: -453.494 where: short stacking energy: -203.004 Base-Backbone interact. energy: 1.293 local terms energy: -247.550775 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -668.444806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.444806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.820068 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -205.949 Base-Backbone interact. energy: -0.627 local terms energy: -242.219102 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -57.454 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: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -607.071290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.071290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.416830 (E_RNA) where: Base-Base interactions energy: -362.402 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.598 local terms energy: -244.416878 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -42.970 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: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -585.935125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.958846 (E_RNA) where: Base-Base interactions energy: -365.863 where: short stacking energy: -163.775 Base-Backbone interact. energy: 0.015 local terms energy: -220.110762 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -39.924 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: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -558.661315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.661315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.511129 (E_RNA) where: Base-Base interactions energy: -362.827 where: short stacking energy: -174.665 Base-Backbone interact. energy: -1.052 local terms energy: -195.632488 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -478.125929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.125929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.184963 (E_RNA) where: Base-Base interactions energy: -283.241 where: short stacking energy: -145.250 Base-Backbone interact. energy: 2.043 local terms energy: -196.986843 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -31.909 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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -478.118938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.118938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.843307 (E_RNA) where: Base-Base interactions energy: -305.487 where: short stacking energy: -143.708 Base-Backbone interact. energy: -1.397 local terms energy: -171.959845 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -486.086031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.086031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.242286 (E_RNA) where: Base-Base interactions energy: -300.061 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.438 local terms energy: -185.743070 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -400.279446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.279446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.023984 (E_RNA) where: Base-Base interactions energy: -246.744 where: short stacking energy: -115.631 Base-Backbone interact. energy: -1.755 local terms energy: -152.524387 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -18.832 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: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -328.839563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.839563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.213129 (E_RNA) where: Base-Base interactions energy: -194.010 where: short stacking energy: -108.522 Base-Backbone interact. energy: 2.453 local terms energy: -144.656972 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 7.374 (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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -688.921020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.921020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.381708 (E_RNA) where: Base-Base interactions energy: -455.742 where: short stacking energy: -194.325 Base-Backbone interact. energy: -0.819 local terms energy: -232.820732 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -663.469976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.469976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.834468 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -195.763 Base-Backbone interact. energy: -0.854 local terms energy: -235.342300 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -50.855 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: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -616.927857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.927857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.989091 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -184.469 Base-Backbone interact. energy: 1.435 local terms energy: -219.495727 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -616.835361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.835361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.333820 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -179.835 Base-Backbone interact. energy: -0.827 local terms energy: -205.992866 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -560.190896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.190896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.475303 (E_RNA) where: Base-Base interactions energy: -358.503 where: short stacking energy: -174.162 Base-Backbone interact. energy: -0.621 local terms energy: -201.351458 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -538.598370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.598370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.066321 (E_RNA) where: Base-Base interactions energy: -355.152 where: short stacking energy: -186.994 Base-Backbone interact. energy: 0.779 local terms energy: -184.692813 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -451.561478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.561478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.772034 (E_RNA) where: Base-Base interactions energy: -252.108 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.430 local terms energy: -199.233566 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -412.720420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.720420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.147032 (E_RNA) where: Base-Base interactions energy: -231.534 where: short stacking energy: -93.406 Base-Backbone interact. energy: -0.436 local terms energy: -181.177729 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -17.217 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: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -381.290717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.290717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.796001 (E_RNA) where: Base-Base interactions energy: -239.112 where: short stacking energy: -103.023 Base-Backbone interact. energy: 3.108 local terms energy: -145.792233 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -324.487485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.487485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.563264 (E_RNA) where: Base-Base interactions energy: -198.275 where: short stacking energy: -90.731 Base-Backbone interact. energy: 4.742 local terms energy: -133.030483 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -681.902881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.902881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.578078 (E_RNA) where: Base-Base interactions energy: -439.431 where: short stacking energy: -198.613 Base-Backbone interact. energy: -0.567 local terms energy: -242.580097 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -684.383529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.383529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.777393 (E_RNA) where: Base-Base interactions energy: -449.296 where: short stacking energy: -201.247 Base-Backbone interact. energy: -1.010 local terms energy: -234.471424 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -646.728482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.728482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.385484 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -194.853 Base-Backbone interact. energy: -0.362 local terms energy: -221.706830 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -54.760 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: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -582.154980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.154980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.483768 (E_RNA) where: Base-Base interactions energy: -368.378 where: short stacking energy: -162.140 Base-Backbone interact. energy: 2.489 local terms energy: -216.595366 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -554.835120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.835120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398602 (E_RNA) where: Base-Base interactions energy: -344.815 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.342 local terms energy: -210.241881 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -52.436 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -537.402870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.402870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.497689 (E_RNA) where: Base-Base interactions energy: -346.984 where: short stacking energy: -150.019 Base-Backbone interact. energy: 0.965 local terms energy: -191.479056 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -34.158 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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -451.555179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.555179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.450832 (E_RNA) where: Base-Base interactions energy: -265.138 where: short stacking energy: -128.383 Base-Backbone interact. energy: -1.360 local terms energy: -185.953396 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -375.290788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.290788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.314042 (E_RNA) where: Base-Base interactions energy: -206.869 where: short stacking energy: -98.048 Base-Backbone interact. energy: -1.307 local terms energy: -167.138121 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -18.742 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -351.997062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.997062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.215575 (E_RNA) where: Base-Base interactions energy: -204.139 where: short stacking energy: -102.158 Base-Backbone interact. energy: 0.760 local terms energy: -148.836500 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -7.910 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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -363.787627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.787627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.058480 (E_RNA) where: Base-Base interactions energy: -224.256 where: short stacking energy: -88.134 Base-Backbone interact. energy: 0.899 local terms energy: -140.700925 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -713.086941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.086941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.433994 (E_RNA) where: Base-Base interactions energy: -463.105 where: short stacking energy: -221.685 Base-Backbone interact. energy: -0.774 local terms energy: -249.554688 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -62.366 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -667.517093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.517093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.569593 (E_RNA) where: Base-Base interactions energy: -454.343 where: short stacking energy: -195.095 Base-Backbone interact. energy: -0.416 local terms energy: -212.811225 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -42.867 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: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -638.362593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.362593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.674831 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -180.910 Base-Backbone interact. energy: -0.756 local terms energy: -218.607739 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -45.877 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -604.798047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.798047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.943191 (E_RNA) where: Base-Base interactions energy: -375.837 where: short stacking energy: -180.703 Base-Backbone interact. energy: -2.360 local terms energy: -226.746169 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -50.891 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: 23 Temperature: 1.100000 Total energy: -528.170096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.170096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.922082 (E_RNA) where: Base-Base interactions energy: -324.804 where: short stacking energy: -165.651 Base-Backbone interact. energy: -1.316 local terms energy: -202.801377 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -549.835411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.835411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.899751 (E_RNA) where: Base-Base interactions energy: -359.957 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.566 local terms energy: -189.377137 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -455.098807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.098807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.770978 (E_RNA) where: Base-Base interactions energy: -286.631 where: short stacking energy: -144.932 Base-Backbone interact. energy: 0.584 local terms energy: -169.723992 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -400.217576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.217576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.371595 (E_RNA) where: Base-Base interactions energy: -238.833 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.543 local terms energy: -160.996068 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -22.561 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: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -354.330352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.330352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.940442 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -90.527 Base-Backbone interact. energy: 0.936 local terms energy: -146.861854 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -329.214774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.214774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.433960 (E_RNA) where: Base-Base interactions energy: -201.540 where: short stacking energy: -77.161 Base-Backbone interact. energy: 1.523 local terms energy: -129.417802 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: 8.320 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -686.199107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.199107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.280303 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -209.128 Base-Backbone interact. energy: -0.495 local terms energy: -240.149346 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -51.856 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -677.994915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.994915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.032170 (E_RNA) where: Base-Base interactions energy: -441.606 where: short stacking energy: -175.831 Base-Backbone interact. energy: 0.793 local terms energy: -237.219841 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -603.784922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.843388 (E_RNA) where: Base-Base interactions energy: -380.187 where: short stacking energy: -190.036 Base-Backbone interact. energy: 0.273 local terms energy: -223.929401 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -52.740 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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -608.777881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.777881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.152226 (E_RNA) where: Base-Base interactions energy: -386.603 where: short stacking energy: -180.409 Base-Backbone interact. energy: -1.238 local terms energy: -221.310865 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -55.670 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -539.660489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.660489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.262856 (E_RNA) where: Base-Base interactions energy: -332.989 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.125 local terms energy: -207.149224 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -536.623952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.623952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.690533 (E_RNA) where: Base-Base interactions energy: -357.343 where: short stacking energy: -138.826 Base-Backbone interact. energy: -1.712 local terms energy: -177.635903 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -30.171 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: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -438.824776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.824776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.368377 (E_RNA) where: Base-Base interactions energy: -260.124 where: short stacking energy: -127.774 Base-Backbone interact. energy: 0.759 local terms energy: -180.003542 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -22.502 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: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -404.972260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.972260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.303638 (E_RNA) where: Base-Base interactions energy: -230.796 where: short stacking energy: -103.463 Base-Backbone interact. energy: -0.908 local terms energy: -173.599769 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -20.462 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: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -377.726253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.726253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.113699 (E_RNA) where: Base-Base interactions energy: -204.404 where: short stacking energy: -101.998 Base-Backbone interact. energy: -0.861 local terms energy: -172.848468 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -23.906 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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -317.399859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.399859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.881515 (E_RNA) where: Base-Base interactions energy: -187.667 where: short stacking energy: -91.073 Base-Backbone interact. energy: -1.190 local terms energy: -132.024248 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -690.596860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.596860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.643994 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -201.970 Base-Backbone interact. energy: -2.682 local terms energy: -255.359519 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -67.651 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: 25 Temperature: 0.950000 Total energy: -657.275286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.275286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.167349 (E_RNA) where: Base-Base interactions energy: -417.891 where: short stacking energy: -184.773 Base-Backbone interact. energy: -0.786 local terms energy: -239.489737 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -609.371124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.371124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.758245 (E_RNA) where: Base-Base interactions energy: -385.823 where: short stacking energy: -184.321 Base-Backbone interact. energy: -0.235 local terms energy: -223.699684 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -556.497978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.497978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.398745 (E_RNA) where: Base-Base interactions energy: -362.672 where: short stacking energy: -176.834 Base-Backbone interact. energy: -0.612 local terms energy: -194.114264 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -586.157586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.157586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.677375 (E_RNA) where: Base-Base interactions energy: -369.938 where: short stacking energy: -162.628 Base-Backbone interact. energy: -2.162 local terms energy: -215.577868 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 1.520 (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: 25 Temperature: 1.150000 Total energy: -535.552198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.552198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.753246 (E_RNA) where: Base-Base interactions energy: -347.280 where: short stacking energy: -153.734 Base-Backbone interact. energy: 0.395 local terms energy: -188.867677 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -32.290 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: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -434.715600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.715600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.796127 (E_RNA) where: Base-Base interactions energy: -252.001 where: short stacking energy: -119.642 Base-Backbone interact. energy: 0.602 local terms energy: -183.397951 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -18.945 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: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -366.837561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.837561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.869805 (E_RNA) where: Base-Base interactions energy: -219.466 where: short stacking energy: -106.943 Base-Backbone interact. energy: -1.827 local terms energy: -146.576459 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -8.718 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: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -362.747429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.747429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.324208 (E_RNA) where: Base-Base interactions energy: -210.319 where: short stacking energy: -97.047 Base-Backbone interact. energy: 2.979 local terms energy: -155.984701 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -321.217686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.217686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.504165 (E_RNA) where: Base-Base interactions energy: -175.349 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.391 local terms energy: -148.763505 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -707.058177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.058177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.273179 (E_RNA) where: Base-Base interactions energy: -456.181 where: short stacking energy: -225.965 Base-Backbone interact. energy: -1.043 local terms energy: -250.048371 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -60.086 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -660.146666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.146666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.414632 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -194.009 Base-Backbone interact. energy: -0.359 local terms energy: -224.410214 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -50.347 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: 26 Temperature: 1.000000 Total energy: -595.516417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.516417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298189 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -174.709 Base-Backbone interact. energy: -2.535 local terms energy: -234.993552 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -585.970254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.970254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.624224 (E_RNA) where: Base-Base interactions energy: -371.252 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.604 local terms energy: -214.768867 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -555.107944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.107944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.736680 (E_RNA) where: Base-Base interactions energy: -367.950 where: short stacking energy: -158.631 Base-Backbone interact. energy: -1.184 local terms energy: -186.601876 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -32.130 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: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -588.165891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250055 (E_RNA) where: Base-Base interactions energy: -389.886 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.907 local terms energy: -197.456376 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -40.594 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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -461.129795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.129795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.323275 (E_RNA) where: Base-Base interactions energy: -274.939 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.949 local terms energy: -185.435285 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -26.098 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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -349.905542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.905542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.264675 (E_RNA) where: Base-Base interactions energy: -190.476 where: short stacking energy: -94.551 Base-Backbone interact. energy: 2.521 local terms energy: -164.309827 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 2.359 (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: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -404.764679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.764679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.138561 (E_RNA) where: Base-Base interactions energy: -243.545 where: short stacking energy: -111.685 Base-Backbone interact. energy: -0.510 local terms energy: -161.083151 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -17.155 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -285.289296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.289296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.468317 (E_RNA) where: Base-Base interactions energy: -153.665 where: short stacking energy: -81.272 Base-Backbone interact. energy: -0.445 local terms energy: -136.358831 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -691.871982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.871982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.081597 (E_RNA) where: Base-Base interactions energy: -438.830 where: short stacking energy: -195.193 Base-Backbone interact. energy: -0.474 local terms energy: -252.777766 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -58.413 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -666.633837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.633837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.059844 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -207.072 Base-Backbone interact. energy: 0.830 local terms energy: -214.483160 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -588.708275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.708275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868552 (E_RNA) where: Base-Base interactions energy: -375.144 where: short stacking energy: -170.506 Base-Backbone interact. energy: -1.869 local terms energy: -211.856216 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -43.149 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: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -612.362412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.362412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.940195 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.934 local terms energy: -206.697963 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -39.787 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: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -563.652033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.652033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212028 (E_RNA) where: Base-Base interactions energy: -357.168 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.839 local terms energy: -206.204971 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -571.198012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.198012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.321483 (E_RNA) where: Base-Base interactions energy: -357.707 where: short stacking energy: -176.079 Base-Backbone interact. energy: -1.047 local terms energy: -212.567822 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -48.376 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: 27 Temperature: 1.200000 Total energy: -437.964308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.964308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.563247 (E_RNA) where: Base-Base interactions energy: -259.284 where: short stacking energy: -131.707 Base-Backbone interact. energy: -0.369 local terms energy: -178.910941 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -418.033721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.033721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.584370 (E_RNA) where: Base-Base interactions energy: -267.333 where: short stacking energy: -97.971 Base-Backbone interact. energy: -1.052 local terms energy: -150.199337 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -12.783 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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -316.410369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.410369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.033672 (E_RNA) where: Base-Base interactions energy: -168.273 where: short stacking energy: -78.235 Base-Backbone interact. energy: -1.187 local terms energy: -153.573442 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -335.290977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.290977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.933740 (E_RNA) where: Base-Base interactions energy: -198.866 where: short stacking energy: -91.424 Base-Backbone interact. energy: 2.599 local terms energy: -139.666981 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -7.648 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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -707.870997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.870997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.254356 (E_RNA) where: Base-Base interactions energy: -464.742 where: short stacking energy: -216.439 Base-Backbone interact. energy: -1.646 local terms energy: -241.866064 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -673.316244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.316244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.679800 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -198.312 Base-Backbone interact. energy: -2.016 local terms energy: -241.206166 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -57.422 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -624.298753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.298753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.550614 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -193.064 Base-Backbone interact. energy: 2.178 local terms energy: -218.196916 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -568.786483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.786483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.737862 (E_RNA) where: Base-Base interactions energy: -358.414 where: short stacking energy: -155.696 Base-Backbone interact. energy: -1.681 local terms energy: -209.643326 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -35.497 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: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -616.014699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.014699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.201344 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -168.136 Base-Backbone interact. energy: -2.370 local terms energy: -209.503634 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -552.685927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.685927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.359792 (E_RNA) where: Base-Base interactions energy: -343.167 where: short stacking energy: -157.012 Base-Backbone interact. energy: 0.459 local terms energy: -210.651355 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -450.426654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.426654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.555254 (E_RNA) where: Base-Base interactions energy: -275.163 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.450 local terms energy: -174.941997 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -452.697767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.697767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.182595 (E_RNA) where: Base-Base interactions energy: -287.922 where: short stacking energy: -116.098 Base-Backbone interact. energy: 4.112 local terms energy: -169.372675 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -20.433 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: 28 Temperature: 1.300000 Total energy: -340.706003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.706003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.081256 (E_RNA) where: Base-Base interactions energy: -183.616 where: short stacking energy: -87.072 Base-Backbone interact. energy: -1.325 local terms energy: -156.140283 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -340.464984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.464984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.428970 (E_RNA) where: Base-Base interactions energy: -188.765 where: short stacking energy: -95.964 Base-Backbone interact. energy: 1.181 local terms energy: -154.844239 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -694.221732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.221732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.627616 (E_RNA) where: Base-Base interactions energy: -457.799 where: short stacking energy: -211.200 Base-Backbone interact. energy: -0.188 local terms energy: -236.640302 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -53.784 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -639.928765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.928765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.953431 (E_RNA) where: Base-Base interactions energy: -405.812 where: short stacking energy: -184.002 Base-Backbone interact. energy: 3.580 local terms energy: -237.722054 where: bonds (distance) C4'-P energy: -54.233 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -51.666 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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -638.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.966816 (E_RNA) where: Base-Base interactions energy: -414.151 where: short stacking energy: -187.892 Base-Backbone interact. energy: -1.389 local terms energy: -223.426577 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -45.111 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: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -656.059061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.059061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.604553 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -195.543 Base-Backbone interact. energy: -0.677 local terms energy: -220.044845 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -529.098904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.372984 (E_RNA) where: Base-Base interactions energy: -319.541 where: short stacking energy: -156.141 Base-Backbone interact. energy: 0.750 local terms energy: -210.582086 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -39.011 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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -559.652128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.652128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.369397 (E_RNA) where: Base-Base interactions energy: -362.480 where: short stacking energy: -147.897 Base-Backbone interact. energy: -1.003 local terms energy: -196.886788 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -404.218972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.218972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.464015 (E_RNA) where: Base-Base interactions energy: -233.747 where: short stacking energy: -116.767 Base-Backbone interact. energy: 2.253 local terms energy: -172.969709 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -20.630 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: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -460.684886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.684886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.024050 (E_RNA) where: Base-Base interactions energy: -269.252 where: short stacking energy: -121.463 Base-Backbone interact. energy: 0.966 local terms energy: -192.738064 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -31.938 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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -367.158142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.158142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.266208 (E_RNA) where: Base-Base interactions energy: -200.416 where: short stacking energy: -103.122 Base-Backbone interact. energy: 0.156 local terms energy: -167.005736 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -19.368 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: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -366.629898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.629898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.873920 (E_RNA) where: Base-Base interactions energy: -212.707 where: short stacking energy: -97.286 Base-Backbone interact. energy: 0.040 local terms energy: -154.207318 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -14.310 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: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -682.617352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.617352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.793010 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -199.125 Base-Backbone interact. energy: -1.011 local terms energy: -248.453371 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -675.537403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.537403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.733708 (E_RNA) where: Base-Base interactions energy: -447.659 where: short stacking energy: -218.033 Base-Backbone interact. energy: -0.490 local terms energy: -227.584252 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -53.637 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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -659.366123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.366123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.751040 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -200.782 Base-Backbone interact. energy: -1.607 local terms energy: -242.688093 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -596.669584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.669584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.903840 (E_RNA) where: Base-Base interactions energy: -373.439 where: short stacking energy: -176.385 Base-Backbone interact. energy: 0.689 local terms energy: -224.153489 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -57.784 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: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -562.811682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.811682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.994306 (E_RNA) where: Base-Base interactions energy: -364.631 where: short stacking energy: -175.791 Base-Backbone interact. energy: -0.702 local terms energy: -197.661229 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -40.226 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -539.245199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.245199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.332028 (E_RNA) where: Base-Base interactions energy: -326.783 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.304 local terms energy: -212.244706 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -38.553 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -477.186798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.186798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.020168 (E_RNA) where: Base-Base interactions energy: -298.825 where: short stacking energy: -126.690 Base-Backbone interact. energy: -1.933 local terms energy: -177.262234 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -388.324877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.324877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.795891 (E_RNA) where: Base-Base interactions energy: -215.242 where: short stacking energy: -116.444 Base-Backbone interact. energy: -1.838 local terms energy: -171.716733 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -18.226 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: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -396.722959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.722959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.243342 (E_RNA) where: Base-Base interactions energy: -240.678 where: short stacking energy: -105.227 Base-Backbone interact. energy: -0.115 local terms energy: -156.449538 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -11.997 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -321.203850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.203850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.923098 (E_RNA) where: Base-Base interactions energy: -178.599 where: short stacking energy: -88.787 Base-Backbone interact. energy: -0.062 local terms energy: -143.261506 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -5.034 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: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -687.312311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.312311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.557984 (E_RNA) where: Base-Base interactions energy: -443.168 where: short stacking energy: -201.730 Base-Backbone interact. energy: -1.864 local terms energy: -242.526007 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -677.069526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.069526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.438322 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -223.657 Base-Backbone interact. energy: -0.931 local terms energy: -243.434303 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -664.919731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.919731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.844678 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -206.256 Base-Backbone interact. energy: -1.753 local terms energy: -219.165962 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -621.998500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.998500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.862276 (E_RNA) where: Base-Base interactions energy: -396.863 where: short stacking energy: -166.117 Base-Backbone interact. energy: 0.549 local terms energy: -226.548713 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -609.336764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.336764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.484155 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.710 local terms energy: -205.562110 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -39.229 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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -487.331004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.331004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.724276 (E_RNA) where: Base-Base interactions energy: -294.319 where: short stacking energy: -141.325 Base-Backbone interact. energy: 0.490 local terms energy: -193.895893 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -37.732 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -489.157109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.157109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.754048 (E_RNA) where: Base-Base interactions energy: -296.884 where: short stacking energy: -139.290 Base-Backbone interact. energy: 0.318 local terms energy: -193.187625 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -36.347 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: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -417.764230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.764230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.269391 (E_RNA) where: Base-Base interactions energy: -255.327 where: short stacking energy: -107.974 Base-Backbone interact. energy: -0.731 local terms energy: -162.211139 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -10.991 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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -357.732964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.732964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.431069 (E_RNA) where: Base-Base interactions energy: -203.671 where: short stacking energy: -91.524 Base-Backbone interact. energy: 1.138 local terms energy: -155.898301 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -6.681 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -367.821056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.821056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.361111 (E_RNA) where: Base-Base interactions energy: -197.580 where: short stacking energy: -94.901 Base-Backbone interact. energy: -1.550 local terms energy: -169.231126 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -21.843 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -689.085369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.085369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.334389 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -222.657 Base-Backbone interact. energy: 3.461 local terms energy: -251.536156 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -62.578 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: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -653.626727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.626727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.679278 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -187.549 Base-Backbone interact. energy: -1.922 local terms energy: -220.125441 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -654.836883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.836883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.083182 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -176.585 Base-Backbone interact. energy: -2.308 local terms energy: -228.348380 where: bonds (distance) C4'-P energy: -54.005 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -602.330965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.330965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.416819 (E_RNA) where: Base-Base interactions energy: -385.642 where: short stacking energy: -150.719 Base-Backbone interact. energy: -2.135 local terms energy: -214.639601 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -37.384 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -587.813657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.813657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.122640 (E_RNA) where: Base-Base interactions energy: -400.454 where: short stacking energy: -168.057 Base-Backbone interact. energy: 1.040 local terms energy: -189.709191 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -509.235918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.235918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.628401 (E_RNA) where: Base-Base interactions energy: -317.428 where: short stacking energy: -152.485 Base-Backbone interact. energy: -1.120 local terms energy: -191.079707 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -41.938 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: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -489.712754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.712754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.085503 (E_RNA) where: Base-Base interactions energy: -299.269 where: short stacking energy: -141.846 Base-Backbone interact. energy: -0.300 local terms energy: -190.516800 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -431.923382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.923382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.026259 (E_RNA) where: Base-Base interactions energy: -264.534 where: short stacking energy: -120.764 Base-Backbone interact. energy: 1.321 local terms energy: -168.813804 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -23.654 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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -377.437967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.437967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.969336 (E_RNA) where: Base-Base interactions energy: -234.910 where: short stacking energy: -103.509 Base-Backbone interact. energy: -0.548 local terms energy: -142.511300 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -13.233 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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -348.573743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.573743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.043006 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -87.097 Base-Backbone interact. energy: -1.109 local terms energy: -141.704185 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -7.078 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -668.892451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.892451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.030325 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -188.570 Base-Backbone interact. energy: -0.342 local terms energy: -238.565226 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -52.819 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: 33 Temperature: 0.950000 Total energy: -683.956362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.956362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.220002 (E_RNA) where: Base-Base interactions energy: -449.018 where: short stacking energy: -207.952 Base-Backbone interact. energy: -2.141 local terms energy: -233.061389 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -646.952628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.952628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.176841 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -192.160 Base-Backbone interact. energy: -2.261 local terms energy: -221.406344 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -659.066375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.066375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.173877 (E_RNA) where: Base-Base interactions energy: -438.747 where: short stacking energy: -176.824 Base-Backbone interact. energy: 1.649 local terms energy: -222.075210 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -45.982 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: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -560.027739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.027739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434761 (E_RNA) where: Base-Base interactions energy: -343.653 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.025 local terms energy: -216.757089 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -35.013 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: 33 Temperature: 1.150000 Total energy: -515.362084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.362084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.044314 (E_RNA) where: Base-Base interactions energy: -326.817 where: short stacking energy: -162.841 Base-Backbone interact. energy: 0.408 local terms energy: -189.635269 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -480.843427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.843427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.019279 (E_RNA) where: Base-Base interactions energy: -297.254 where: short stacking energy: -137.740 Base-Backbone interact. energy: -1.554 local terms energy: -182.211613 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -26.449 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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -383.179845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.179845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.323540 (E_RNA) where: Base-Base interactions energy: -213.191 where: short stacking energy: -100.238 Base-Backbone interact. energy: 1.243 local terms energy: -171.375846 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -416.911710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.911710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.384973 (E_RNA) where: Base-Base interactions energy: -265.322 where: short stacking energy: -121.182 Base-Backbone interact. energy: 0.347 local terms energy: -152.410282 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -19.226 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: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -364.043885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.043885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.483909 (E_RNA) where: Base-Base interactions energy: -208.379 where: short stacking energy: -97.636 Base-Backbone interact. energy: -2.491 local terms energy: -153.614280 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -16.527 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: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -667.599062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.599062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.904222 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -212.883 Base-Backbone interact. energy: -2.014 local terms energy: -224.212558 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -53.787 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -684.004697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.004697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.629706 (E_RNA) where: Base-Base interactions energy: -452.242 where: short stacking energy: -187.483 Base-Backbone interact. energy: -0.943 local terms energy: -231.444270 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -660.383785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.383785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.657296 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -184.481 Base-Backbone interact. energy: 0.505 local terms energy: -232.563622 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -44.701 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: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -626.435416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.435416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.645822 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -177.746 Base-Backbone interact. energy: 0.073 local terms energy: -225.223073 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -596.337710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.361463 (E_RNA) where: Base-Base interactions energy: -392.364 where: short stacking energy: -156.927 Base-Backbone interact. energy: -1.551 local terms energy: -202.446730 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -35.235 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: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -519.843242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.843242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.067509 (E_RNA) where: Base-Base interactions energy: -333.092 where: short stacking energy: -134.553 Base-Backbone interact. energy: -0.820 local terms energy: -186.155493 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -488.452024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.452024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.532535 (E_RNA) where: Base-Base interactions energy: -302.721 where: short stacking energy: -127.974 Base-Backbone interact. energy: -0.928 local terms energy: -184.883755 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -37.301 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -386.661837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.661837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.784867 (E_RNA) where: Base-Base interactions energy: -211.637 where: short stacking energy: -100.715 Base-Backbone interact. energy: -0.869 local terms energy: -174.278585 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -20.446 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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -414.355611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.355611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.628253 (E_RNA) where: Base-Base interactions energy: -253.751 where: short stacking energy: -109.053 Base-Backbone interact. energy: -0.654 local terms energy: -160.222731 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -15.010 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: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -356.186068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.186068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.468323 (E_RNA) where: Base-Base interactions energy: -195.718 where: short stacking energy: -98.661 Base-Backbone interact. energy: -0.745 local terms energy: -160.005006 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -12.412 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: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -698.918630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.918630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.228811 (E_RNA) where: Base-Base interactions energy: -449.884 where: short stacking energy: -200.799 Base-Backbone interact. energy: -0.585 local terms energy: -248.760103 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -695.547086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.547086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.297483 (E_RNA) where: Base-Base interactions energy: -463.380 where: short stacking energy: -182.025 Base-Backbone interact. energy: -1.966 local terms energy: -230.952145 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -668.748371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.748371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.201409 (E_RNA) where: Base-Base interactions energy: -454.198 where: short stacking energy: -198.722 Base-Backbone interact. energy: -2.165 local terms energy: -212.838033 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -582.890797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.890797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.105379 (E_RNA) where: Base-Base interactions energy: -372.380 where: short stacking energy: -155.328 Base-Backbone interact. energy: -1.442 local terms energy: -209.282739 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -32.903 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: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -609.770113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.770113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.952673 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -179.386 Base-Backbone interact. energy: -0.886 local terms energy: -205.890566 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -45.213 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: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -499.676845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.676845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.182526 (E_RNA) where: Base-Base interactions energy: -311.586 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.850 local terms energy: -187.746171 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -460.599348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.599348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.067761 (E_RNA) where: Base-Base interactions energy: -270.074 where: short stacking energy: -118.497 Base-Backbone interact. energy: 0.779 local terms energy: -192.772458 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -462.412880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.412880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.666463 (E_RNA) where: Base-Base interactions energy: -282.648 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.782 local terms energy: -179.236103 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -392.509052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.509052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.175396 (E_RNA) where: Base-Base interactions energy: -220.839 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.999 local terms energy: -171.337969 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -20.079 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: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -338.509134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.509134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.674278 (E_RNA) where: Base-Base interactions energy: -178.177 where: short stacking energy: -89.738 Base-Backbone interact. energy: 0.637 local terms energy: -161.134159 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -5.966 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: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -700.302508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.302508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.425799 (E_RNA) where: Base-Base interactions energy: -461.702 where: short stacking energy: -198.834 Base-Backbone interact. energy: -1.351 local terms energy: -237.372598 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -58.020 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -693.407412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.407412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.313401 (E_RNA) where: Base-Base interactions energy: -458.061 where: short stacking energy: -199.194 Base-Backbone interact. energy: -0.548 local terms energy: -235.704210 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -657.215067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.215067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.261456 (E_RNA) where: Base-Base interactions energy: -441.482 where: short stacking energy: -188.593 Base-Backbone interact. energy: 0.318 local terms energy: -216.096989 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -51.580 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: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -592.283464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.283464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718265 (E_RNA) where: Base-Base interactions energy: -387.656 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.884 local terms energy: -204.178395 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -575.807506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.068091 (E_RNA) where: Base-Base interactions energy: -373.363 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.811 local terms energy: -201.894748 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -513.106292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.106292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.510729 (E_RNA) where: Base-Base interactions energy: -314.832 where: short stacking energy: -128.027 Base-Backbone interact. energy: -2.915 local terms energy: -195.763678 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -496.243922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.243922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.458954 (E_RNA) where: Base-Base interactions energy: -308.920 where: short stacking energy: -127.364 Base-Backbone interact. energy: -1.559 local terms energy: -185.980175 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -448.322813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.322813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.946879 (E_RNA) where: Base-Base interactions energy: -269.673 where: short stacking energy: -124.553 Base-Backbone interact. energy: 0.603 local terms energy: -182.876891 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -362.750923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.750923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.756506 (E_RNA) where: Base-Base interactions energy: -211.488 where: short stacking energy: -110.889 Base-Backbone interact. energy: -1.045 local terms energy: -151.224468 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -307.482138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.482138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.490260 (E_RNA) where: Base-Base interactions energy: -172.457 where: short stacking energy: -69.552 Base-Backbone interact. energy: -2.854 local terms energy: -133.179592 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -709.980708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.980708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.201509 (E_RNA) where: Base-Base interactions energy: -469.901 where: short stacking energy: -209.251 Base-Backbone interact. energy: -2.067 local terms energy: -238.233262 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -59.877 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: 37 Temperature: 0.950000 Total energy: -705.790251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.790251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.853574 (E_RNA) where: Base-Base interactions energy: -467.994 where: short stacking energy: -194.171 Base-Backbone interact. energy: -0.958 local terms energy: -236.901559 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -53.102 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -643.843274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.843274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.164823 (E_RNA) where: Base-Base interactions energy: -452.279 where: short stacking energy: -191.856 Base-Backbone interact. energy: 1.061 local terms energy: -192.946944 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -594.207317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.207317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289797 (E_RNA) where: Base-Base interactions energy: -375.060 where: short stacking energy: -183.997 Base-Backbone interact. energy: 0.132 local terms energy: -219.361559 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -48.699 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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -583.954535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.954535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445713 (E_RNA) where: Base-Base interactions energy: -362.687 where: short stacking energy: -149.504 Base-Backbone interact. energy: 0.779 local terms energy: -222.538000 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -41.670 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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -562.657193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.657193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.198650 (E_RNA) where: Base-Base interactions energy: -361.780 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.710 local terms energy: -200.708333 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -504.915225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.915225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.066322 (E_RNA) where: Base-Base interactions energy: -333.146 where: short stacking energy: -136.308 Base-Backbone interact. energy: -0.709 local terms energy: -171.211322 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -29.656 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: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -433.343530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.343530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.459115 (E_RNA) where: Base-Base interactions energy: -265.380 where: short stacking energy: -125.320 Base-Backbone interact. energy: -2.546 local terms energy: -167.533003 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 2.116 (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: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -382.244807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.244807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.638871 (E_RNA) where: Base-Base interactions energy: -225.567 where: short stacking energy: -97.948 Base-Backbone interact. energy: -0.718 local terms energy: -156.353689 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -16.105 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: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -333.837614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.837614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.508672 (E_RNA) where: Base-Base interactions energy: -171.558 where: short stacking energy: -96.018 Base-Backbone interact. energy: -0.410 local terms energy: -162.540985 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -17.972 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: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -704.102062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.102062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.271682 (E_RNA) where: Base-Base interactions energy: -474.200 where: short stacking energy: -200.735 Base-Backbone interact. energy: -0.534 local terms energy: -229.537364 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -687.051782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.051782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.673420 (E_RNA) where: Base-Base interactions energy: -462.633 where: short stacking energy: -208.926 Base-Backbone interact. energy: -0.934 local terms energy: -224.106524 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -58.791 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: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -667.553856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.553856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.070536 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -191.562 Base-Backbone interact. energy: 0.133 local terms energy: -235.620606 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -589.409368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.562195 (E_RNA) where: Base-Base interactions energy: -384.012 where: short stacking energy: -177.991 Base-Backbone interact. energy: -1.106 local terms energy: -204.443861 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -48.215 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -551.262052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.262052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.391843 (E_RNA) where: Base-Base interactions energy: -355.087 where: short stacking energy: -147.120 Base-Backbone interact. energy: -0.429 local terms energy: -195.875445 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -533.674556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.674556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.297440 (E_RNA) where: Base-Base interactions energy: -328.122 where: short stacking energy: -151.463 Base-Backbone interact. energy: -1.689 local terms energy: -204.485895 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -502.430352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.430352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.895869 (E_RNA) where: Base-Base interactions energy: -316.630 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.576 local terms energy: -185.689668 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -19.928 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: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -411.395218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.395218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.815481 (E_RNA) where: Base-Base interactions energy: -256.937 where: short stacking energy: -107.066 Base-Backbone interact. energy: 0.939 local terms energy: -155.816826 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -10.502 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -399.155823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.155823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.958353 (E_RNA) where: Base-Base interactions energy: -228.612 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.896 local terms energy: -171.450091 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -368.966439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.966439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.631799 (E_RNA) where: Base-Base interactions energy: -193.906 where: short stacking energy: -89.715 Base-Backbone interact. energy: 1.870 local terms energy: -179.596237 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -709.692774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.692774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.877724 (E_RNA) where: Base-Base interactions energy: -474.631 where: short stacking energy: -208.541 Base-Backbone interact. energy: -0.676 local terms energy: -234.570551 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -51.779 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: 39 Temperature: 0.950000 Total energy: -688.666046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.666046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.384602 (E_RNA) where: Base-Base interactions energy: -461.582 where: short stacking energy: -206.376 Base-Backbone interact. energy: -1.504 local terms energy: -226.298972 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -53.918 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: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -658.493122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.493122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.554857 (E_RNA) where: Base-Base interactions energy: -427.421 where: short stacking energy: -183.134 Base-Backbone interact. energy: -0.380 local terms energy: -230.753382 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -43.724 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -572.680626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.680626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.901645 (E_RNA) where: Base-Base interactions energy: -377.055 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.848 local terms energy: -194.998758 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -42.662 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -563.350208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.350208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.756290 (E_RNA) where: Base-Base interactions energy: -355.432 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.591 local terms energy: -207.733683 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -36.898 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -478.530757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.530757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.321266 (E_RNA) where: Base-Base interactions energy: -275.165 where: short stacking energy: -138.738 Base-Backbone interact. energy: -0.674 local terms energy: -203.481713 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -31.363 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: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -494.726273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.726273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.016610 (E_RNA) where: Base-Base interactions energy: -328.979 where: short stacking energy: -131.577 Base-Backbone interact. energy: -1.761 local terms energy: -165.276649 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -435.449243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.449243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.568622 (E_RNA) where: Base-Base interactions energy: -262.077 where: short stacking energy: -127.045 Base-Backbone interact. energy: 2.185 local terms energy: -179.676144 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -371.808786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.808786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.087604 (E_RNA) where: Base-Base interactions energy: -212.983 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.087 local terms energy: -159.017459 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -18.470 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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -344.194455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.194455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.698688 (E_RNA) where: Base-Base interactions energy: -207.484 where: short stacking energy: -107.257 Base-Backbone interact. energy: 0.531 local terms energy: -137.745783 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -732.084754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.084754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.396261 (E_RNA) where: Base-Base interactions energy: -480.217 where: short stacking energy: -209.772 Base-Backbone interact. energy: -1.454 local terms energy: -250.725941 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -60.725 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -58.096 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -688.114637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.114637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.448350 (E_RNA) where: Base-Base interactions energy: -463.680 where: short stacking energy: -187.144 Base-Backbone interact. energy: -0.077 local terms energy: -224.691625 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -676.365595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.365595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.614766 (E_RNA) where: Base-Base interactions energy: -469.701 where: short stacking energy: -202.217 Base-Backbone interact. energy: 2.261 local terms energy: -209.175084 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.563 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: 40 Temperature: 1.050000 Total energy: -589.983672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.381481 (E_RNA) where: Base-Base interactions energy: -383.882 where: short stacking energy: -158.108 Base-Backbone interact. energy: -1.529 local terms energy: -204.970854 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -38.191 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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -568.342435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.342435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.533153 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -170.737 Base-Backbone interact. energy: -1.332 local terms energy: -198.772231 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -48.762 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -491.604151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.604151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.993802 (E_RNA) where: Base-Base interactions energy: -289.902 where: short stacking energy: -130.534 Base-Backbone interact. energy: 0.643 local terms energy: -202.734307 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -508.514102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.514102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.544208 (E_RNA) where: Base-Base interactions energy: -314.239 where: short stacking energy: -135.718 Base-Backbone interact. energy: 0.788 local terms energy: -196.093379 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -459.654583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.654583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.725534 (E_RNA) where: Base-Base interactions energy: -270.490 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.006 local terms energy: -190.229467 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -374.286981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.286981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.402778 (E_RNA) where: Base-Base interactions energy: -209.673 where: short stacking energy: -102.188 Base-Backbone interact. energy: 0.277 local terms energy: -165.006251 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -21.117 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: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -312.536439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.536439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.639800 (E_RNA) where: Base-Base interactions energy: -172.565 where: short stacking energy: -76.477 Base-Backbone interact. energy: 0.696 local terms energy: -146.771341 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -739.477376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.477376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.625991 (E_RNA) where: Base-Base interactions energy: -483.888 where: short stacking energy: -218.691 Base-Backbone interact. energy: -1.456 local terms energy: -254.281679 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -59.819 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -57.649 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -692.316996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.316996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.860965 (E_RNA) where: Base-Base interactions energy: -460.155 where: short stacking energy: -200.472 Base-Backbone interact. energy: -0.678 local terms energy: -232.028909 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -691.812522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.812522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.650523 (E_RNA) where: Base-Base interactions energy: -465.155 where: short stacking energy: -216.762 Base-Backbone interact. energy: -0.156 local terms energy: -227.340105 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -64.368 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: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -618.908221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.908221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.648035 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -161.537 Base-Backbone interact. energy: -1.364 local terms energy: -214.294957 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -600.057916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.057916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.238906 (E_RNA) where: Base-Base interactions energy: -379.768 where: short stacking energy: -184.247 Base-Backbone interact. energy: -1.409 local terms energy: -219.062327 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -58.426 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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -516.236605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.236605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.753017 (E_RNA) where: Base-Base interactions energy: -322.138 where: short stacking energy: -134.033 Base-Backbone interact. energy: -2.332 local terms energy: -192.283156 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -441.853105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.853105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.991581 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -119.254 Base-Backbone interact. energy: 0.634 local terms energy: -183.614872 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -465.133573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.133573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.157138 (E_RNA) where: Base-Base interactions energy: -285.401 where: short stacking energy: -130.914 Base-Backbone interact. energy: -0.494 local terms energy: -179.262308 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -25.674 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -367.509596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.509596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.674901 (E_RNA) where: Base-Base interactions energy: -219.893 where: short stacking energy: -100.307 Base-Backbone interact. energy: -1.170 local terms energy: -146.612041 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -16.325 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: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -322.914001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.914001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.695248 (E_RNA) where: Base-Base interactions energy: -170.528 where: short stacking energy: -83.171 Base-Backbone interact. energy: 1.238 local terms energy: -154.405547 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -710.264028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.264028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.527002 (E_RNA) where: Base-Base interactions energy: -469.476 where: short stacking energy: -221.237 Base-Backbone interact. energy: -1.582 local terms energy: -239.468318 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -59.849 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -688.812149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.812149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.433211 (E_RNA) where: Base-Base interactions energy: -454.797 where: short stacking energy: -210.602 Base-Backbone interact. energy: -0.076 local terms energy: -234.560491 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -688.602839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.602839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.861585 (E_RNA) where: Base-Base interactions energy: -454.028 where: short stacking energy: -206.658 Base-Backbone interact. energy: -0.674 local terms energy: -234.159851 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -602.652473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.695934 (E_RNA) where: Base-Base interactions energy: -390.436 where: short stacking energy: -178.834 Base-Backbone interact. energy: -1.524 local terms energy: -210.736437 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -41.319 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: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -587.335202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.335202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.601537 (E_RNA) where: Base-Base interactions energy: -380.409 where: short stacking energy: -170.001 Base-Backbone interact. energy: -1.058 local terms energy: -206.135098 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -49.342 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -543.760162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.760162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.200585 (E_RNA) where: Base-Base interactions energy: -334.254 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.584 local terms energy: -209.362657 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -41.497 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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -494.662169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.662169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.641133 (E_RNA) where: Base-Base interactions energy: -306.504 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.079 local terms energy: -189.057731 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -423.497653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.497653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.390672 (E_RNA) where: Base-Base interactions energy: -246.464 where: short stacking energy: -111.517 Base-Backbone interact. energy: -1.155 local terms energy: -176.771377 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -404.994089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.994089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.473921 (E_RNA) where: Base-Base interactions energy: -226.401 where: short stacking energy: -119.114 Base-Backbone interact. energy: -0.001 local terms energy: -180.072282 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 1.480 (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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -341.870126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.870126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054313 (E_RNA) where: Base-Base interactions energy: -207.692 where: short stacking energy: -98.918 Base-Backbone interact. energy: 2.816 local terms energy: -137.179241 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -9.406 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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -729.829847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.829847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.917594 (E_RNA) where: Base-Base interactions energy: -487.253 where: short stacking energy: -203.038 Base-Backbone interact. energy: -0.578 local terms energy: -242.086416 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -706.028295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.028295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.102148 (E_RNA) where: Base-Base interactions energy: -480.493 where: short stacking energy: -191.552 Base-Backbone interact. energy: 0.632 local terms energy: -226.241524 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -643.284277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.284277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.178174 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -181.103 Base-Backbone interact. energy: 1.385 local terms energy: -222.035594 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -648.819628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.819628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.533803 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -193.697 Base-Backbone interact. energy: -2.925 local terms energy: -215.218616 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -550.629906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.629906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.018767 (E_RNA) where: Base-Base interactions energy: -337.474 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.990 local terms energy: -212.554802 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -36.504 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -502.264971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.264971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.349869 (E_RNA) where: Base-Base interactions energy: -319.484 where: short stacking energy: -154.417 Base-Backbone interact. energy: 0.932 local terms energy: -183.797817 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -35.903 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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -492.315933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.315933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.319749 (E_RNA) where: Base-Base interactions energy: -303.406 where: short stacking energy: -146.998 Base-Backbone interact. energy: -0.775 local terms energy: -189.138815 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -432.409363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.409363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.916410 (E_RNA) where: Base-Base interactions energy: -259.801 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.954 local terms energy: -172.160572 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -393.477356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.477356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.617930 (E_RNA) where: Base-Base interactions energy: -233.514 where: short stacking energy: -105.066 Base-Backbone interact. energy: -1.148 local terms energy: -158.955220 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -13.403 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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -354.433954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.433954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.634831 (E_RNA) where: Base-Base interactions energy: -219.493 where: short stacking energy: -108.235 Base-Backbone interact. energy: -0.989 local terms energy: -134.153372 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -10.383 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: 44 Temperature: 0.900000 Total energy: -730.067058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.067058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.741230 (E_RNA) where: Base-Base interactions energy: -494.573 where: short stacking energy: -197.636 Base-Backbone interact. energy: -0.607 local terms energy: -235.560619 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -56.021 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -715.016127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.016127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.609098 (E_RNA) where: Base-Base interactions energy: -466.806 where: short stacking energy: -217.291 Base-Backbone interact. energy: -4.185 local terms energy: -244.618292 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -57.858 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: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -662.157627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.157627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.436855 (E_RNA) where: Base-Base interactions energy: -449.108 where: short stacking energy: -203.085 Base-Backbone interact. energy: 2.529 local terms energy: -215.858265 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -636.580198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.580198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.025916 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -205.096 Base-Backbone interact. energy: -0.341 local terms energy: -232.081006 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -540.302244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.302244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.565973 (E_RNA) where: Base-Base interactions energy: -333.124 where: short stacking energy: -148.367 Base-Backbone interact. energy: -0.004 local terms energy: -207.437939 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -37.988 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: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -534.241667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.241667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.558634 (E_RNA) where: Base-Base interactions energy: -337.642 where: short stacking energy: -154.429 Base-Backbone interact. energy: 0.850 local terms energy: -197.766366 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -34.515 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: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -474.193262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.193262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.576906 (E_RNA) where: Base-Base interactions energy: -304.927 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.540 local terms energy: -169.109809 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -482.069518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.069518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.553973 (E_RNA) where: Base-Base interactions energy: -305.648 where: short stacking energy: -144.701 Base-Backbone interact. energy: 2.439 local terms energy: -179.345026 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -389.596761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.596761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.935042 (E_RNA) where: Base-Base interactions energy: -239.687 where: short stacking energy: -103.915 Base-Backbone interact. energy: -1.144 local terms energy: -149.104325 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -8.971 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: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -337.173617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.173617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.555406 (E_RNA) where: Base-Base interactions energy: -193.018 where: short stacking energy: -91.671 Base-Backbone interact. energy: 0.451 local terms energy: -144.988238 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -4.567 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: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -731.021320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.021320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.691107 (E_RNA) where: Base-Base interactions energy: -488.158 where: short stacking energy: -204.997 Base-Backbone interact. energy: 0.713 local terms energy: -244.245936 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -55.637 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: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -701.934781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.934781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.901529 (E_RNA) where: Base-Base interactions energy: -474.212 where: short stacking energy: -210.498 Base-Backbone interact. energy: -3.572 local terms energy: -225.117099 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -671.837944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.837944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.214710 (E_RNA) where: Base-Base interactions energy: -453.248 where: short stacking energy: -194.661 Base-Backbone interact. energy: -1.071 local terms energy: -217.895641 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -49.311 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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -629.666030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.666030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.788945 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -206.878 Base-Backbone interact. energy: -0.990 local terms energy: -222.938829 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -66.030 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -511.241441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.241441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.549638 (E_RNA) where: Base-Base interactions energy: -310.243 where: short stacking energy: -123.169 Base-Backbone interact. energy: -1.092 local terms energy: -200.214907 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -34.925 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: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -530.270486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.270486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.595529 (E_RNA) where: Base-Base interactions energy: -336.897 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.217 local terms energy: -193.481492 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -447.684045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.684045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.889759 (E_RNA) where: Base-Base interactions energy: -259.190 where: short stacking energy: -125.609 Base-Backbone interact. energy: -1.609 local terms energy: -187.091037 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -29.015 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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -473.548050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.548050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.633605 (E_RNA) where: Base-Base interactions energy: -284.162 where: short stacking energy: -136.045 Base-Backbone interact. energy: 1.966 local terms energy: -192.437197 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -396.410468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.410468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.750876 (E_RNA) where: Base-Base interactions energy: -225.514 where: short stacking energy: -114.846 Base-Backbone interact. energy: 0.293 local terms energy: -171.530121 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -15.943 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: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -339.464958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.464958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.271369 (E_RNA) where: Base-Base interactions energy: -191.866 where: short stacking energy: -82.597 Base-Backbone interact. energy: 0.110 local terms energy: -148.515364 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -14.630 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: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -723.027594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.027594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.083596 (E_RNA) where: Base-Base interactions energy: -489.678 where: short stacking energy: -191.431 Base-Backbone interact. energy: 0.028 local terms energy: -233.433345 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -712.447501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.447501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.729365 (E_RNA) where: Base-Base interactions energy: -468.002 where: short stacking energy: -210.634 Base-Backbone interact. energy: 2.130 local terms energy: -246.857765 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -662.255192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.255192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.516625 (E_RNA) where: Base-Base interactions energy: -435.786 where: short stacking energy: -208.157 Base-Backbone interact. energy: 1.473 local terms energy: -228.203299 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -63.089 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -660.198755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.198755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.392240 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -202.501 Base-Backbone interact. energy: 1.741 local terms energy: -224.918012 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -51.018 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: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -562.990072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.990072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211473 (E_RNA) where: Base-Base interactions energy: -375.124 where: short stacking energy: -169.877 Base-Backbone interact. energy: 1.646 local terms energy: -189.733269 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -37.940 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: 46 Temperature: 1.150000 Total energy: -521.162980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.162980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.359012 (E_RNA) where: Base-Base interactions energy: -320.480 where: short stacking energy: -147.669 Base-Backbone interact. energy: -1.354 local terms energy: -199.524916 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -502.228354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.228354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.300558 (E_RNA) where: Base-Base interactions energy: -301.821 where: short stacking energy: -125.546 Base-Backbone interact. energy: -1.306 local terms energy: -199.173912 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -426.822097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.822097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.878066 (E_RNA) where: Base-Base interactions energy: -261.800 where: short stacking energy: -122.224 Base-Backbone interact. energy: 1.816 local terms energy: -166.894199 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -18.685 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: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -359.862988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.862988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.641482 (E_RNA) where: Base-Base interactions energy: -202.372 where: short stacking energy: -94.407 Base-Backbone interact. energy: 0.378 local terms energy: -158.647970 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -10.615 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: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -325.953336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.953336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.311314 (E_RNA) where: Base-Base interactions energy: -183.107 where: short stacking energy: -87.641 Base-Backbone interact. energy: -0.726 local terms energy: -142.478892 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -0.850 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -735.134783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.134783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.784500 (E_RNA) where: Base-Base interactions energy: -500.848 where: short stacking energy: -204.699 Base-Backbone interact. energy: -0.276 local terms energy: -234.660327 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -54.749 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -709.918494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.918494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.108294 (E_RNA) where: Base-Base interactions energy: -480.799 where: short stacking energy: -211.082 Base-Backbone interact. energy: -1.528 local terms energy: -227.781164 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -56.204 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: 47 Temperature: 1.000000 Total energy: -646.132804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.132804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.708760 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -182.168 Base-Backbone interact. energy: 1.202 local terms energy: -231.137869 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -47.171 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -650.037921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.037921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.943107 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -194.453 Base-Backbone interact. energy: -3.295 local terms energy: -214.147192 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -541.198631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.198631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.519468 (E_RNA) where: Base-Base interactions energy: -346.953 where: short stacking energy: -165.412 Base-Backbone interact. energy: -1.979 local terms energy: -192.587306 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -503.833228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.833228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.622854 (E_RNA) where: Base-Base interactions energy: -312.979 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.915 local terms energy: -190.729088 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -480.356278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.356278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.540944 (E_RNA) where: Base-Base interactions energy: -303.481 where: short stacking energy: -137.590 Base-Backbone interact. energy: 0.824 local terms energy: -177.883587 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -30.345 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: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -398.768213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.768213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.473770 (E_RNA) where: Base-Base interactions energy: -231.818 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.068 local terms energy: -167.587069 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -357.716584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.716584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.382653 (E_RNA) where: Base-Base interactions energy: -201.080 where: short stacking energy: -103.244 Base-Backbone interact. energy: 2.310 local terms energy: -159.612122 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -17.010 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: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -334.532889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.532889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.907523 (E_RNA) where: Base-Base interactions energy: -184.623 where: short stacking energy: -93.425 Base-Backbone interact. energy: 1.814 local terms energy: -152.098525 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -7.706 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: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -742.713351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.713351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.016018 (E_RNA) where: Base-Base interactions energy: -505.778 where: short stacking energy: -217.020 Base-Backbone interact. energy: -0.327 local terms energy: -236.910296 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -61.950 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: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -715.048237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.048237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.699195 (E_RNA) where: Base-Base interactions energy: -469.921 where: short stacking energy: -194.588 Base-Backbone interact. energy: -2.318 local terms energy: -243.459737 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -58.600 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -697.195488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.195488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.232115 (E_RNA) where: Base-Base interactions energy: -470.914 where: short stacking energy: -207.858 Base-Backbone interact. energy: 5.989 local terms energy: -233.306971 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -628.541761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.541761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.334243 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -175.071 Base-Backbone interact. energy: -0.171 local terms energy: -201.920127 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -606.402860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.402860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.786317 (E_RNA) where: Base-Base interactions energy: -390.418 where: short stacking energy: -178.327 Base-Backbone interact. energy: -0.476 local terms energy: -215.892739 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -54.531 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: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -508.874854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.874854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.451326 (E_RNA) where: Base-Base interactions energy: -309.423 where: short stacking energy: -140.977 Base-Backbone interact. energy: -1.748 local terms energy: -198.280653 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -424.174683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.174683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.307360 (E_RNA) where: Base-Base interactions energy: -261.770 where: short stacking energy: -116.742 Base-Backbone interact. energy: -0.198 local terms energy: -163.339925 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -458.927145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.927145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.981949 (E_RNA) where: Base-Base interactions energy: -297.726 where: short stacking energy: -126.686 Base-Backbone interact. energy: 0.150 local terms energy: -162.406039 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -368.384403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.384403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.878359 (E_RNA) where: Base-Base interactions energy: -216.981 where: short stacking energy: -97.676 Base-Backbone interact. energy: -1.017 local terms energy: -150.880909 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -13.303 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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -349.723364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.723364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.479795 (E_RNA) where: Base-Base interactions energy: -191.578 where: short stacking energy: -82.847 Base-Backbone interact. energy: -0.707 local terms energy: -158.194586 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -748.223969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.223969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.478203 (E_RNA) where: Base-Base interactions energy: -499.736 where: short stacking energy: -213.023 Base-Backbone interact. energy: -0.953 local terms energy: -247.788836 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -60.269 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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -685.660307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.660307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.980153 (E_RNA) where: Base-Base interactions energy: -455.561 where: short stacking energy: -187.684 Base-Backbone interact. energy: -1.310 local terms energy: -229.109920 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -49.173 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -675.142603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.142603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.378719 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -202.095 Base-Backbone interact. energy: -0.754 local terms energy: -233.379614 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -60.409 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -648.266588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.266588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.300718 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -185.791 Base-Backbone interact. energy: -0.446 local terms energy: -217.812524 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -598.370126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.370126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.480407 (E_RNA) where: Base-Base interactions energy: -381.546 where: short stacking energy: -168.621 Base-Backbone interact. energy: 1.016 local terms energy: -217.949964 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -485.080986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.080986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.584482 (E_RNA) where: Base-Base interactions energy: -303.269 where: short stacking energy: -127.841 Base-Backbone interact. energy: -2.668 local terms energy: -179.646945 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -415.850185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.850185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.124037 (E_RNA) where: Base-Base interactions energy: -257.847 where: short stacking energy: -121.803 Base-Backbone interact. energy: -0.448 local terms energy: -157.829765 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -457.907570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.907570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.096022 (E_RNA) where: Base-Base interactions energy: -287.298 where: short stacking energy: -140.942 Base-Backbone interact. energy: 0.431 local terms energy: -171.228918 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -16.804 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -361.848077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.848077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.931145 (E_RNA) where: Base-Base interactions energy: -200.798 where: short stacking energy: -82.564 Base-Backbone interact. energy: -0.078 local terms energy: -162.055648 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 1.083 (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: 49 Temperature: 1.350000 Total energy: -347.361096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.361096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.188687 (E_RNA) where: Base-Base interactions energy: -198.608 where: short stacking energy: -101.497 Base-Backbone interact. energy: -0.537 local terms energy: -149.044187 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -12.113 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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -735.067496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.067496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.133159 (E_RNA) where: Base-Base interactions energy: -483.465 where: short stacking energy: -207.539 Base-Backbone interact. energy: 0.307 local terms energy: -251.974969 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -57.746 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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -716.250815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.250815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.675424 (E_RNA) where: Base-Base interactions energy: -484.727 where: short stacking energy: -204.145 Base-Backbone interact. energy: -1.003 local terms energy: -230.945739 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -684.540085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.540085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.769193 (E_RNA) where: Base-Base interactions energy: -453.270 where: short stacking energy: -176.662 Base-Backbone interact. energy: -0.519 local terms energy: -230.980394 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -56.543 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -640.588054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.588054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.067294 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -193.580 Base-Backbone interact. energy: -2.464 local terms energy: -227.219228 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -527.596400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.596400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.978033 (E_RNA) where: Base-Base interactions energy: -342.463 where: short stacking energy: -150.719 Base-Backbone interact. energy: -1.245 local terms energy: -184.270629 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -21.078 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: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -540.415201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.024641 (E_RNA) where: Base-Base interactions energy: -339.184 where: short stacking energy: -162.298 Base-Backbone interact. energy: 0.048 local terms energy: -201.889529 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -37.386 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -483.357884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.357884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.587806 (E_RNA) where: Base-Base interactions energy: -303.337 where: short stacking energy: -147.660 Base-Backbone interact. energy: -1.576 local terms energy: -178.674702 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -31.169 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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -402.288067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.288067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.931564 (E_RNA) where: Base-Base interactions energy: -238.937 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.465 local terms energy: -164.529035 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -376.661067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.661067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.793212 (E_RNA) where: Base-Base interactions energy: -215.195 where: short stacking energy: -107.524 Base-Backbone interact. energy: -0.528 local terms energy: -161.069939 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -12.922 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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -372.359519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.359519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.891375 (E_RNA) where: Base-Base interactions energy: -211.124 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.435 local terms energy: -161.332600 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -10.761 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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -752.447756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.447756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.023687 (E_RNA) where: Base-Base interactions energy: -502.421 where: short stacking energy: -214.850 Base-Backbone interact. energy: 1.334 local terms energy: -251.935974 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -62.224 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -717.882304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.882304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.548642 (E_RNA) where: Base-Base interactions energy: -483.385 where: short stacking energy: -204.658 Base-Backbone interact. energy: -0.996 local terms energy: -234.167920 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -53.714 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: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -704.686367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.686367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.690360 (E_RNA) where: Base-Base interactions energy: -478.107 where: short stacking energy: -195.475 Base-Backbone interact. energy: -1.922 local terms energy: -225.661107 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -599.305787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.305787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.381002 (E_RNA) where: Base-Base interactions energy: -394.289 where: short stacking energy: -177.268 Base-Backbone interact. energy: -2.925 local terms energy: -202.167114 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -592.197571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.197571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.364977 (E_RNA) where: Base-Base interactions energy: -388.142 where: short stacking energy: -166.058 Base-Backbone interact. energy: 1.867 local terms energy: -206.089705 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -42.138 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: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -555.748369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.748369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.881932 (E_RNA) where: Base-Base interactions energy: -337.983 where: short stacking energy: -157.234 Base-Backbone interact. energy: 1.460 local terms energy: -219.357967 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -465.874583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.874583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.143575 (E_RNA) where: Base-Base interactions energy: -296.885 where: short stacking energy: -140.456 Base-Backbone interact. energy: 0.791 local terms energy: -170.049897 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -28.443 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: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -372.648126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.648126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.969343 (E_RNA) where: Base-Base interactions energy: -219.027 where: short stacking energy: -104.456 Base-Backbone interact. energy: -0.098 local terms energy: -153.843814 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -16.468 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: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -375.766281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.766281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.031808 (E_RNA) where: Base-Base interactions energy: -209.404 where: short stacking energy: -100.723 Base-Backbone interact. energy: 0.218 local terms energy: -166.846011 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -22.851 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -339.919720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.919720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.351495 (E_RNA) where: Base-Base interactions energy: -180.945 where: short stacking energy: -85.922 Base-Backbone interact. energy: -0.305 local terms energy: -159.101505 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -6.363 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: 52 Temperature: 0.900000 Total energy: -748.666838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.666838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.685340 (E_RNA) where: Base-Base interactions energy: -508.054 where: short stacking energy: -208.178 Base-Backbone interact. energy: -0.392 local terms energy: -240.239347 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -57.031 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -735.557205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.557205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.786657 (E_RNA) where: Base-Base interactions energy: -490.451 where: short stacking energy: -200.504 Base-Backbone interact. energy: -0.856 local terms energy: -244.480568 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -55.705 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: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -707.425976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.425976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.638157 (E_RNA) where: Base-Base interactions energy: -474.075 where: short stacking energy: -205.424 Base-Backbone interact. energy: -0.798 local terms energy: -232.765636 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -617.052005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.052005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.432932 (E_RNA) where: Base-Base interactions energy: -398.929 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.786 local terms energy: -217.717847 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -41.633 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: 52 Temperature: 1.100000 Total energy: -609.107637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.107637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.645993 (E_RNA) where: Base-Base interactions energy: -391.530 where: short stacking energy: -159.700 Base-Backbone interact. energy: -1.681 local terms energy: -216.435565 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -549.523234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.523234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.067028 (E_RNA) where: Base-Base interactions energy: -336.653 where: short stacking energy: -147.902 Base-Backbone interact. energy: -1.338 local terms energy: -212.076191 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -34.646 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -467.574674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.574674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.288935 (E_RNA) where: Base-Base interactions energy: -300.728 where: short stacking energy: -130.953 Base-Backbone interact. energy: -1.636 local terms energy: -165.924832 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -380.321937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.321937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.069576 (E_RNA) where: Base-Base interactions energy: -200.077 where: short stacking energy: -110.322 Base-Backbone interact. energy: -0.551 local terms energy: -180.441488 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -360.031925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.031925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.628753 (E_RNA) where: Base-Base interactions energy: -208.418 where: short stacking energy: -106.043 Base-Backbone interact. energy: -0.116 local terms energy: -152.094357 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -350.468530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.468530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.792343 (E_RNA) where: Base-Base interactions energy: -196.531 where: short stacking energy: -104.952 Base-Backbone interact. energy: 0.943 local terms energy: -155.203991 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -18.463 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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -730.277917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.277917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.646225 (E_RNA) where: Base-Base interactions energy: -492.074 where: short stacking energy: -210.526 Base-Backbone interact. energy: -1.915 local terms energy: -236.657619 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -50.407 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: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -730.301500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.301500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.877820 (E_RNA) where: Base-Base interactions energy: -489.953 where: short stacking energy: -207.343 Base-Backbone interact. energy: -1.824 local terms energy: -239.100649 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -690.514838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.514838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.058115 (E_RNA) where: Base-Base interactions energy: -463.372 where: short stacking energy: -190.932 Base-Backbone interact. energy: -1.876 local terms energy: -225.810016 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -45.123 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: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -623.520044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.520044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.538266 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -186.201 Base-Backbone interact. energy: -0.008 local terms energy: -225.843081 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -48.855 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -589.655466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.662485 (E_RNA) where: Base-Base interactions energy: -383.782 where: short stacking energy: -164.967 Base-Backbone interact. energy: 0.794 local terms energy: -206.674506 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -45.420 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -564.031736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.031736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.046906 (E_RNA) where: Base-Base interactions energy: -352.360 where: short stacking energy: -160.213 Base-Backbone interact. energy: -1.154 local terms energy: -210.532238 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -458.851608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.851608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.603530 (E_RNA) where: Base-Base interactions energy: -288.261 where: short stacking energy: -136.859 Base-Backbone interact. energy: 0.619 local terms energy: -171.961606 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -413.233785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.233785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.611602 (E_RNA) where: Base-Base interactions energy: -242.329 where: short stacking energy: -117.876 Base-Backbone interact. energy: -1.170 local terms energy: -170.112614 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -399.398619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.398619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.624396 (E_RNA) where: Base-Base interactions energy: -234.022 where: short stacking energy: -108.029 Base-Backbone interact. energy: 0.763 local terms energy: -166.365567 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -18.372 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -341.781663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.781663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.152739 (E_RNA) where: Base-Base interactions energy: -196.093 where: short stacking energy: -93.069 Base-Backbone interact. energy: -1.362 local terms energy: -144.696966 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -10.487 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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -729.965521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.965521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.156888 (E_RNA) where: Base-Base interactions energy: -506.658 where: short stacking energy: -213.518 Base-Backbone interact. energy: -0.915 local terms energy: -222.584547 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -727.542865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.542865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.663602 (E_RNA) where: Base-Base interactions energy: -491.864 where: short stacking energy: -208.635 Base-Backbone interact. energy: 0.959 local terms energy: -236.758137 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -53.234 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -696.242155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.242155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.497820 (E_RNA) where: Base-Base interactions energy: -478.928 where: short stacking energy: -204.520 Base-Backbone interact. energy: -0.198 local terms energy: -217.371851 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -637.190056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.190056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.896328 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -190.148 Base-Backbone interact. energy: 0.632 local terms energy: -216.046249 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -50.341 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: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -571.035394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.035394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.674483 (E_RNA) where: Base-Base interactions energy: -363.594 where: short stacking energy: -163.949 Base-Backbone interact. energy: 0.995 local terms energy: -209.075409 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -583.420689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.420689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.635229 (E_RNA) where: Base-Base interactions energy: -392.040 where: short stacking energy: -158.911 Base-Backbone interact. energy: -3.534 local terms energy: -188.061297 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -33.856 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: 54 Temperature: 1.200000 Total energy: -470.888531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.888531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.005911 (E_RNA) where: Base-Base interactions energy: -305.821 where: short stacking energy: -129.270 Base-Backbone interact. energy: -0.539 local terms energy: -164.645616 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -23.735 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: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -400.415706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.415706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.032232 (E_RNA) where: Base-Base interactions energy: -229.316 where: short stacking energy: -106.207 Base-Backbone interact. energy: -0.876 local terms energy: -170.840347 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -383.037495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.037495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.284452 (E_RNA) where: Base-Base interactions energy: -229.809 where: short stacking energy: -112.047 Base-Backbone interact. energy: 0.082 local terms energy: -153.557632 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -19.149 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -321.709530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.709530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.294478 (E_RNA) where: Base-Base interactions energy: -171.575 where: short stacking energy: -87.995 Base-Backbone interact. energy: 1.548 local terms energy: -154.267386 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -9.117 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: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -719.133263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.133263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.947639 (E_RNA) where: Base-Base interactions energy: -471.574 where: short stacking energy: -196.393 Base-Backbone interact. energy: 0.229 local terms energy: -248.602570 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -55.069 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -710.178458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.178458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.363795 (E_RNA) where: Base-Base interactions energy: -488.872 where: short stacking energy: -207.833 Base-Backbone interact. energy: -1.278 local terms energy: -220.214206 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -708.157776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.157776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.819837 (E_RNA) where: Base-Base interactions energy: -484.195 where: short stacking energy: -209.176 Base-Backbone interact. energy: -0.950 local terms energy: -223.674693 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -52.344 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -640.552089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.552089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.750682 (E_RNA) where: Base-Base interactions energy: -413.645 where: short stacking energy: -193.848 Base-Backbone interact. energy: 0.981 local terms energy: -228.087252 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -44.606 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: 55 Temperature: 1.100000 Total energy: -581.196523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.196523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.376646 (E_RNA) where: Base-Base interactions energy: -367.387 where: short stacking energy: -169.425 Base-Backbone interact. energy: -1.432 local terms energy: -212.557227 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -51.583 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: 55 Temperature: 1.150000 Total energy: -602.698115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.698115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.338131 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -186.748 Base-Backbone interact. energy: 1.400 local terms energy: -185.233282 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -509.629792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.629792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.928049 (E_RNA) where: Base-Base interactions energy: -322.251 where: short stacking energy: -144.312 Base-Backbone interact. energy: -1.783 local terms energy: -185.894191 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -30.954 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: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -410.625268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.625268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.900288 (E_RNA) where: Base-Base interactions energy: -237.647 where: short stacking energy: -103.831 Base-Backbone interact. energy: 1.188 local terms energy: -174.441094 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -23.949 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: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -359.792810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.792810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.482963 (E_RNA) where: Base-Base interactions energy: -206.783 where: short stacking energy: -98.354 Base-Backbone interact. energy: -1.210 local terms energy: -152.490024 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -19.930 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -377.201369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.201369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.636438 (E_RNA) where: Base-Base interactions energy: -212.425 where: short stacking energy: -106.599 Base-Backbone interact. energy: -1.171 local terms energy: -164.040840 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -743.053859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.053859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.187290 (E_RNA) where: Base-Base interactions energy: -505.333 where: short stacking energy: -207.572 Base-Backbone interact. energy: -1.549 local terms energy: -236.305249 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -49.510 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: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -713.690040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.690040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.707598 (E_RNA) where: Base-Base interactions energy: -479.780 where: short stacking energy: -217.159 Base-Backbone interact. energy: -0.154 local terms energy: -234.773585 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -700.993512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.993512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.572901 (E_RNA) where: Base-Base interactions energy: -466.272 where: short stacking energy: -205.431 Base-Backbone interact. energy: 0.466 local terms energy: -235.766375 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -52.905 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -651.416783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.416783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.589009 (E_RNA) where: Base-Base interactions energy: -421.022 where: short stacking energy: -198.023 Base-Backbone interact. energy: -1.792 local terms energy: -228.774977 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -57.661 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -593.761387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.761387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886860 (E_RNA) where: Base-Base interactions energy: -395.164 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.267 local terms energy: -198.455820 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -41.618 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: 56 Temperature: 1.150000 Total energy: -535.452122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.452122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.623750 (E_RNA) where: Base-Base interactions energy: -348.036 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.744 local terms energy: -186.844641 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -36.601 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: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -509.823168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.823168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.588559 (E_RNA) where: Base-Base interactions energy: -312.618 where: short stacking energy: -141.570 Base-Backbone interact. energy: 1.819 local terms energy: -199.789971 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -27.960 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -377.534872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.534872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.546812 (E_RNA) where: Base-Base interactions energy: -191.556 where: short stacking energy: -100.988 Base-Backbone interact. energy: 0.426 local terms energy: -187.416659 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -364.317443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.317443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.445829 (E_RNA) where: Base-Base interactions energy: -191.493 where: short stacking energy: -90.531 Base-Backbone interact. energy: -0.798 local terms energy: -172.154952 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -14.277 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: 56 Temperature: 1.350000 Total energy: -334.089467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.089467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.181724 (E_RNA) where: Base-Base interactions energy: -158.304 where: short stacking energy: -77.737 Base-Backbone interact. energy: -0.900 local terms energy: -175.978467 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -750.767396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.767396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.462476 (E_RNA) where: Base-Base interactions energy: -501.941 where: short stacking energy: -206.902 Base-Backbone interact. energy: -0.156 local terms energy: -249.364828 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -721.591971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.591971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.914916 (E_RNA) where: Base-Base interactions energy: -491.102 where: short stacking energy: -209.920 Base-Backbone interact. energy: -1.935 local terms energy: -228.878543 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -677.209534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.209534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.878082 (E_RNA) where: Base-Base interactions energy: -446.097 where: short stacking energy: -199.723 Base-Backbone interact. energy: -0.953 local terms energy: -230.828467 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -58.144 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -636.735143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.735143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.149922 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -170.917 Base-Backbone interact. energy: -1.539 local terms energy: -199.931899 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -586.423302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.423302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693190 (E_RNA) where: Base-Base interactions energy: -377.268 where: short stacking energy: -163.259 Base-Backbone interact. energy: 6.629 local terms energy: -216.053889 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -44.497 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: 57 Temperature: 1.150000 Total energy: -500.954036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.954036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.235349 (E_RNA) where: Base-Base interactions energy: -299.359 where: short stacking energy: -137.935 Base-Backbone interact. energy: -0.221 local terms energy: -201.655197 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -560.470773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.470773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.425805 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -162.593 Base-Backbone interact. energy: 0.029 local terms energy: -183.051364 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -387.374988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.374988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.160469 (E_RNA) where: Base-Base interactions energy: -215.055 where: short stacking energy: -120.671 Base-Backbone interact. energy: -2.370 local terms energy: -170.734820 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -28.670 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: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -350.893458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.893458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.466355 (E_RNA) where: Base-Base interactions energy: -202.683 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.660 local terms energy: -148.123650 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -316.882867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.882867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.198211 (E_RNA) where: Base-Base interactions energy: -183.287 where: short stacking energy: -83.619 Base-Backbone interact. energy: -1.706 local terms energy: -133.205778 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 1.315 (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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -758.809299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.809299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.969889 (E_RNA) where: Base-Base interactions energy: -519.358 where: short stacking energy: -215.748 Base-Backbone interact. energy: -2.746 local terms energy: -236.865550 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -49.460 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: 58 Temperature: 0.950000 Total energy: -699.860057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.860057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.134063 (E_RNA) where: Base-Base interactions energy: -467.195 where: short stacking energy: -188.106 Base-Backbone interact. energy: -0.691 local terms energy: -232.247336 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -50.524 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -655.823093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.823093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.984262 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -190.131 Base-Backbone interact. energy: -1.176 local terms energy: -219.559601 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -651.398532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.398532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.898164 (E_RNA) where: Base-Base interactions energy: -418.214 where: short stacking energy: -185.493 Base-Backbone interact. energy: -0.878 local terms energy: -232.806273 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -598.107911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.107911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808056 (E_RNA) where: Base-Base interactions energy: -380.873 where: short stacking energy: -179.884 Base-Backbone interact. energy: -1.989 local terms energy: -215.945886 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -524.841348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.841348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.914254 (E_RNA) where: Base-Base interactions energy: -342.110 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.946 local terms energy: -181.857699 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -30.297 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: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -536.536774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.606794 (E_RNA) where: Base-Base interactions energy: -359.736 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.614 local terms energy: -176.256172 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -31.552 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -402.770743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.770743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.104505 (E_RNA) where: Base-Base interactions energy: -227.796 where: short stacking energy: -110.794 Base-Backbone interact. energy: 0.582 local terms energy: -175.890502 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -15.521 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -321.189402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.189402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.756949 (E_RNA) where: Base-Base interactions energy: -169.517 where: short stacking energy: -86.038 Base-Backbone interact. energy: -0.193 local terms energy: -154.047790 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -410.671898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.671898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.577663 (E_RNA) where: Base-Base interactions energy: -230.450 where: short stacking energy: -117.218 Base-Backbone interact. energy: 2.282 local terms energy: -183.409576 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -751.241184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.241184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.323690 (E_RNA) where: Base-Base interactions energy: -516.201 where: short stacking energy: -218.013 Base-Backbone interact. energy: -4.931 local terms energy: -230.191960 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -57.190 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: 59 Temperature: 0.950000 Total energy: -697.468930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.468930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.759554 (E_RNA) where: Base-Base interactions energy: -469.708 where: short stacking energy: -187.173 Base-Backbone interact. energy: 0.025 local terms energy: -228.076273 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -658.596296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.596296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.289255 (E_RNA) where: Base-Base interactions energy: -434.252 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.997 local terms energy: -224.039488 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -51.829 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: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -621.650806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.650806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.830475 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -160.746 Base-Backbone interact. energy: -1.367 local terms energy: -204.074430 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -36.537 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -619.889393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.889393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.787525 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -178.723 Base-Backbone interact. energy: -0.701 local terms energy: -208.138742 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -564.358990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.358990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.695932 (E_RNA) where: Base-Base interactions energy: -367.221 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.265 local terms energy: -197.209968 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -515.114166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.114166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.399100 (E_RNA) where: Base-Base interactions energy: -323.378 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.261 local terms energy: -191.760718 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -33.910 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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -415.868924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.868924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.129355 (E_RNA) where: Base-Base interactions energy: -238.210 where: short stacking energy: -124.841 Base-Backbone interact. energy: 1.212 local terms energy: -179.131342 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -29.340 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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -364.400783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.400783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.380419 (E_RNA) where: Base-Base interactions energy: -215.048 where: short stacking energy: -111.953 Base-Backbone interact. energy: -0.758 local terms energy: -156.574502 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -411.829802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.829802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.082476 (E_RNA) where: Base-Base interactions energy: -247.012 where: short stacking energy: -121.710 Base-Backbone interact. energy: -0.998 local terms energy: -164.072656 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -18.632 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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -751.307110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.307110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.738086 (E_RNA) where: Base-Base interactions energy: -502.188 where: short stacking energy: -213.512 Base-Backbone interact. energy: -0.862 local terms energy: -248.688473 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -55.531 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: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -710.127360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.127360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.447651 (E_RNA) where: Base-Base interactions energy: -476.219 where: short stacking energy: -205.332 Base-Backbone interact. energy: -2.291 local terms energy: -231.938100 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -54.355 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -657.162644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.162644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.387223 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -194.065 Base-Backbone interact. energy: -2.003 local terms energy: -226.280939 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -57.026 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -628.370529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.370529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.385396 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -183.244 Base-Backbone interact. energy: -2.117 local terms energy: -206.111422 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -643.798804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.798804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.054179 (E_RNA) where: Base-Base interactions energy: -415.854 where: short stacking energy: -176.492 Base-Backbone interact. energy: -0.855 local terms energy: -227.345726 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -39.639 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: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -573.231022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.231022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693474 (E_RNA) where: Base-Base interactions energy: -371.598 where: short stacking energy: -168.309 Base-Backbone interact. energy: 0.452 local terms energy: -202.547272 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -504.200865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.200865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.515852 (E_RNA) where: Base-Base interactions energy: -325.009 where: short stacking energy: -147.384 Base-Backbone interact. energy: 0.196 local terms energy: -179.703324 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -412.055031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.055031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.791828 (E_RNA) where: Base-Base interactions energy: -226.243 where: short stacking energy: -110.278 Base-Backbone interact. energy: 1.718 local terms energy: -188.266898 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -27.479 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: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -384.817634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.817634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.233385 (E_RNA) where: Base-Base interactions energy: -225.288 where: short stacking energy: -123.909 Base-Backbone interact. energy: -0.785 local terms energy: -159.159749 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -20.789 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -356.064975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.064975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.375951 (E_RNA) where: Base-Base interactions energy: -210.636 where: short stacking energy: -99.783 Base-Backbone interact. energy: 0.181 local terms energy: -145.920888 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -12.928 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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -750.065556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.065556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.309719 (E_RNA) where: Base-Base interactions energy: -493.028 where: short stacking energy: -207.106 Base-Backbone interact. energy: 0.383 local terms energy: -257.664616 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -60.169 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -717.512609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.512609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.745376 (E_RNA) where: Base-Base interactions energy: -489.053 where: short stacking energy: -214.391 Base-Backbone interact. energy: -0.542 local terms energy: -228.149960 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -657.199730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.199730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.412667 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -180.146 Base-Backbone interact. energy: 5.293 local terms energy: -233.726120 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -43.545 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -640.550664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.550664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.759121 (E_RNA) where: Base-Base interactions energy: -411.675 where: short stacking energy: -179.722 Base-Backbone interact. energy: -1.380 local terms energy: -227.704074 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -614.163002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.163002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.361849 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -171.575 Base-Backbone interact. energy: 1.113 local terms energy: -202.210571 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -579.030109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.762923 (E_RNA) where: Base-Base interactions energy: -378.806 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.646 local terms energy: -200.310648 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -477.021707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.021707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.158337 (E_RNA) where: Base-Base interactions energy: -294.443 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.534 local terms energy: -182.181096 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -26.383 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -425.195808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.195808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.741191 (E_RNA) where: Base-Base interactions energy: -250.834 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.666 local terms energy: -174.241322 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -386.767500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.767500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.582564 (E_RNA) where: Base-Base interactions energy: -209.837 where: short stacking energy: -122.338 Base-Backbone interact. energy: 0.175 local terms energy: -177.920761 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -28.584 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: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -373.422610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.422610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.584126 (E_RNA) where: Base-Base interactions energy: -210.543 where: short stacking energy: -100.753 Base-Backbone interact. energy: -0.139 local terms energy: -162.901530 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -18.776 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -736.363557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.363557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.576555 (E_RNA) where: Base-Base interactions energy: -490.237 where: short stacking energy: -213.330 Base-Backbone interact. energy: 0.138 local terms energy: -246.477217 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -56.949 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -730.136969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.136969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.617799 (E_RNA) where: Base-Base interactions energy: -489.632 where: short stacking energy: -220.579 Base-Backbone interact. energy: 1.130 local terms energy: -242.115991 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -60.373 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: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -638.929012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.929012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.347853 (E_RNA) where: Base-Base interactions energy: -430.435 where: short stacking energy: -177.545 Base-Backbone interact. energy: -0.699 local terms energy: -208.214137 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -43.298 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -614.650717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.650717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.235196 (E_RNA) where: Base-Base interactions energy: -401.518 where: short stacking energy: -176.466 Base-Backbone interact. energy: 1.451 local terms energy: -215.167518 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -620.499060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.499060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.715668 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -176.280 Base-Backbone interact. energy: 0.985 local terms energy: -212.282659 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -35.048 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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -576.926409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.926409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.115230 (E_RNA) where: Base-Base interactions energy: -379.894 where: short stacking energy: -164.754 Base-Backbone interact. energy: 1.628 local terms energy: -198.849635 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -35.575 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: 62 Temperature: 1.200000 Total energy: -502.423186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.423186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.658855 (E_RNA) where: Base-Base interactions energy: -310.589 where: short stacking energy: -154.638 Base-Backbone interact. energy: 1.181 local terms energy: -194.250945 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -389.977601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.977601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.495667 (E_RNA) where: Base-Base interactions energy: -213.258 where: short stacking energy: -110.804 Base-Backbone interact. energy: 1.385 local terms energy: -178.622716 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -16.105 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: 62 Temperature: 1.300000 Total energy: -406.679923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.679923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.368222 (E_RNA) where: Base-Base interactions energy: -229.049 where: short stacking energy: -103.302 Base-Backbone interact. energy: -1.304 local terms energy: -177.015600 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -369.770224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.770224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.955185 (E_RNA) where: Base-Base interactions energy: -207.241 where: short stacking energy: -88.559 Base-Backbone interact. energy: -1.139 local terms energy: -161.575150 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -744.492426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.492426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.309026 (E_RNA) where: Base-Base interactions energy: -496.511 where: short stacking energy: -222.811 Base-Backbone interact. energy: -1.666 local terms energy: -247.132192 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -701.882972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.882972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.288566 (E_RNA) where: Base-Base interactions energy: -484.534 where: short stacking energy: -203.267 Base-Backbone interact. energy: -0.082 local terms energy: -217.672475 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -646.418865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.418865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.034742 (E_RNA) where: Base-Base interactions energy: -417.132 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.986 local terms energy: -228.917377 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -632.921606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.921606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.604025 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -183.927 Base-Backbone interact. energy: 1.814 local terms energy: -215.423154 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -51.277 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -588.368894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.514313 (E_RNA) where: Base-Base interactions energy: -382.363 where: short stacking energy: -169.407 Base-Backbone interact. energy: -1.485 local terms energy: -204.665961 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -40.044 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -561.224920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.224920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.443409 (E_RNA) where: Base-Base interactions energy: -366.520 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.431 local terms energy: -194.491886 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -492.755337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.755337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.973117 (E_RNA) where: Base-Base interactions energy: -317.223 where: short stacking energy: -138.053 Base-Backbone interact. energy: -0.191 local terms energy: -175.559170 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -29.138 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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -398.200753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.200753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.762673 (E_RNA) where: Base-Base interactions energy: -225.763 where: short stacking energy: -111.609 Base-Backbone interact. energy: -1.240 local terms energy: -171.759531 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -22.588 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: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -409.386797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.386797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.168561 (E_RNA) where: Base-Base interactions energy: -238.300 where: short stacking energy: -115.063 Base-Backbone interact. energy: -0.206 local terms energy: -171.662456 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -359.337148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.337148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.887342 (E_RNA) where: Base-Base interactions energy: -210.571 where: short stacking energy: -88.271 Base-Backbone interact. energy: 0.874 local terms energy: -150.189573 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -6.487 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -746.416529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.416529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.905585 (E_RNA) where: Base-Base interactions energy: -503.656 where: short stacking energy: -196.027 Base-Backbone interact. energy: -1.531 local terms energy: -241.718912 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -721.957154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.957154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.134694 (E_RNA) where: Base-Base interactions energy: -499.405 where: short stacking energy: -211.934 Base-Backbone interact. energy: -1.294 local terms energy: -221.435669 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -56.624 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: 64 Temperature: 1.000000 Total energy: -672.938703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.938703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.649848 (E_RNA) where: Base-Base interactions energy: -445.883 where: short stacking energy: -180.952 Base-Backbone interact. energy: -0.195 local terms energy: -227.572226 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -49.024 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -628.869096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.869096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.869096 (E_RNA) where: Base-Base interactions energy: -400.428 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.925 local terms energy: -227.515490 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -50.445 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: 64 Temperature: 1.100000 Total energy: -573.541183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.541183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.566792 (E_RNA) where: Base-Base interactions energy: -375.889 where: short stacking energy: -150.820 Base-Backbone interact. energy: -1.985 local terms energy: -195.692764 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -32.244 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: 64 Temperature: 1.150000 Total energy: -539.293718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.293718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.431635 (E_RNA) where: Base-Base interactions energy: -342.106 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.161 local terms energy: -198.164699 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -467.240497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.240497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.524264 (E_RNA) where: Base-Base interactions energy: -297.072 where: short stacking energy: -125.140 Base-Backbone interact. energy: 6.961 local terms energy: -177.413397 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -404.143738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.143738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.514466 (E_RNA) where: Base-Base interactions energy: -243.835 where: short stacking energy: -120.829 Base-Backbone interact. energy: 0.305 local terms energy: -160.984047 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -373.127459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.127459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.200707 (E_RNA) where: Base-Base interactions energy: -208.236 where: short stacking energy: -89.211 Base-Backbone interact. energy: -0.948 local terms energy: -164.016763 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -1.716 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -331.428366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.428366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.955565 (E_RNA) where: Base-Base interactions energy: -176.894 where: short stacking energy: -77.463 Base-Backbone interact. energy: -0.854 local terms energy: -154.207802 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -3.640 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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -752.853797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.853797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.168707 (E_RNA) where: Base-Base interactions energy: -505.279 where: short stacking energy: -206.383 Base-Backbone interact. energy: -1.886 local terms energy: -246.003981 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -56.986 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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -713.920163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.920163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.717898 (E_RNA) where: Base-Base interactions energy: -482.945 where: short stacking energy: -196.926 Base-Backbone interact. energy: 0.790 local terms energy: -232.563621 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -52.599 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: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -677.853432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.853432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.796968 (E_RNA) where: Base-Base interactions energy: -447.800 where: short stacking energy: -192.921 Base-Backbone interact. energy: -1.447 local terms energy: -229.550058 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -54.873 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -667.851446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.851446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.500913 (E_RNA) where: Base-Base interactions energy: -450.645 where: short stacking energy: -208.212 Base-Backbone interact. energy: -0.956 local terms energy: -216.899545 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -53.222 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: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -595.732891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.732891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767455 (E_RNA) where: Base-Base interactions energy: -392.191 where: short stacking energy: -164.696 Base-Backbone interact. energy: -1.676 local terms energy: -201.900938 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -40.779 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: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -589.288282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.288282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.747923 (E_RNA) where: Base-Base interactions energy: -379.029 where: short stacking energy: -153.621 Base-Backbone interact. energy: 0.207 local terms energy: -210.926105 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -42.116 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -479.697236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.697236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.356859 (E_RNA) where: Base-Base interactions energy: -292.871 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.911 local terms energy: -186.574161 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -33.695 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: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -390.905503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.905503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.176877 (E_RNA) where: Base-Base interactions energy: -222.731 where: short stacking energy: -102.027 Base-Backbone interact. energy: -0.545 local terms energy: -167.900877 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -21.227 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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -367.868581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.868581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.422436 (E_RNA) where: Base-Base interactions energy: -209.545 where: short stacking energy: -91.006 Base-Backbone interact. energy: -1.164 local terms energy: -157.713169 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -10.876 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -352.240300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.240300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.716326 (E_RNA) where: Base-Base interactions energy: -191.909 where: short stacking energy: -76.362 Base-Backbone interact. energy: 2.276 local terms energy: -163.083269 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -11.933 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: 66 Temperature: 0.900000 Total energy: -762.131233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.131233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.361378 (E_RNA) where: Base-Base interactions energy: -511.215 where: short stacking energy: -204.861 Base-Backbone interact. energy: -0.238 local terms energy: -250.909159 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -54.361 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -717.368001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.368001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.955143 (E_RNA) where: Base-Base interactions energy: -479.230 where: short stacking energy: -206.510 Base-Backbone interact. energy: 0.392 local terms energy: -239.117036 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -47.724 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: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -708.767763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.767763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.258072 (E_RNA) where: Base-Base interactions energy: -489.069 where: short stacking energy: -200.669 Base-Backbone interact. energy: -1.158 local terms energy: -219.030407 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -661.226665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.226665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.801248 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -195.537 Base-Backbone interact. energy: -0.613 local terms energy: -233.605064 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -56.438 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -622.680392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.680392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.627618 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -168.127 Base-Backbone interact. energy: -1.087 local terms energy: -219.366643 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -581.959687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.959687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280262 (E_RNA) where: Base-Base interactions energy: -398.225 where: short stacking energy: -157.830 Base-Backbone interact. energy: -1.185 local terms energy: -182.869574 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -32.998 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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -461.755335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.755335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.270603 (E_RNA) where: Base-Base interactions energy: -277.835 where: short stacking energy: -115.626 Base-Backbone interact. energy: -0.430 local terms energy: -184.005917 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -386.001649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.001649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.080039 (E_RNA) where: Base-Base interactions energy: -215.899 where: short stacking energy: -106.871 Base-Backbone interact. energy: -0.286 local terms energy: -169.894234 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -366.925961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.925961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.469769 (E_RNA) where: Base-Base interactions energy: -219.119 where: short stacking energy: -102.060 Base-Backbone interact. energy: -0.233 local terms energy: -148.117630 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -354.998043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.998043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.099484 (E_RNA) where: Base-Base interactions energy: -213.410 where: short stacking energy: -99.905 Base-Backbone interact. energy: -1.224 local terms energy: -140.464806 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -10.157 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: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -738.264632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.264632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.311653 (E_RNA) where: Base-Base interactions energy: -504.926 where: short stacking energy: -208.203 Base-Backbone interact. energy: -0.789 local terms energy: -232.596643 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -55.679 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: 67 Temperature: 0.950000 Total energy: -726.393628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.393628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.414708 (E_RNA) where: Base-Base interactions energy: -490.146 where: short stacking energy: -215.558 Base-Backbone interact. energy: -1.065 local terms energy: -235.203309 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -63.750 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: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -685.943333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.943333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.119363 (E_RNA) where: Base-Base interactions energy: -470.128 where: short stacking energy: -202.424 Base-Backbone interact. energy: -0.097 local terms energy: -215.894440 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -52.490 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -658.190075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.190075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.446125 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -181.692 Base-Backbone interact. energy: -2.290 local terms energy: -226.399974 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -637.723107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.723107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.029204 (E_RNA) where: Base-Base interactions energy: -419.651 where: short stacking energy: -169.938 Base-Backbone interact. energy: 0.618 local terms energy: -218.996500 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -48.901 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: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -549.713156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.713156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.006334 (E_RNA) where: Base-Base interactions energy: -359.432 where: short stacking energy: -146.828 Base-Backbone interact. energy: -2.049 local terms energy: -188.525146 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -510.016116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.016116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.320996 (E_RNA) where: Base-Base interactions energy: -312.299 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.629 local terms energy: -197.393166 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -381.598963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.598963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.598963 (E_RNA) where: Base-Base interactions energy: -211.008 where: short stacking energy: -105.634 Base-Backbone interact. energy: -1.229 local terms energy: -169.361713 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -17.782 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -369.990821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.990821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.513816 (E_RNA) where: Base-Base interactions energy: -213.441 where: short stacking energy: -105.590 Base-Backbone interact. energy: -0.374 local terms energy: -156.698600 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -355.150043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.150043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.503558 (E_RNA) where: Base-Base interactions energy: -207.916 where: short stacking energy: -92.999 Base-Backbone interact. energy: -1.231 local terms energy: -146.357038 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -735.797643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.797643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.019646 (E_RNA) where: Base-Base interactions energy: -491.830 where: short stacking energy: -208.107 Base-Backbone interact. energy: -1.440 local terms energy: -242.749998 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -53.752 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: 68 Temperature: 0.950000 Total energy: -729.968788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.968788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.210764 (E_RNA) where: Base-Base interactions energy: -506.682 where: short stacking energy: -190.093 Base-Backbone interact. energy: 0.138 local terms energy: -223.666160 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -47.238 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: 68 Temperature: 1.000000 Total energy: -689.436487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.436487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.987217 (E_RNA) where: Base-Base interactions energy: -456.522 where: short stacking energy: -208.209 Base-Backbone interact. energy: -1.470 local terms energy: -231.995702 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -649.198984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.198984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.232177 (E_RNA) where: Base-Base interactions energy: -439.949 where: short stacking energy: -194.499 Base-Backbone interact. energy: 1.482 local terms energy: -210.766008 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -44.232 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -631.581839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.581839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.880845 (E_RNA) where: Base-Base interactions energy: -406.664 where: short stacking energy: -186.564 Base-Backbone interact. energy: -1.894 local terms energy: -223.323253 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -49.159 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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -576.416371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.416371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.512288 (E_RNA) where: Base-Base interactions energy: -374.788 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.670 local terms energy: -201.054170 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -32.279 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: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -513.668905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.668905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.996891 (E_RNA) where: Base-Base interactions energy: -328.208 where: short stacking energy: -150.657 Base-Backbone interact. energy: 1.430 local terms energy: -187.218986 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -406.918873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.918873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.407413 (E_RNA) where: Base-Base interactions energy: -239.664 where: short stacking energy: -107.804 Base-Backbone interact. energy: -1.029 local terms energy: -166.714076 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -13.413 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: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -361.384164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.384164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.931091 (E_RNA) where: Base-Base interactions energy: -221.484 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.121 local terms energy: -140.325722 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -340.663021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.663021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.430279 (E_RNA) where: Base-Base interactions energy: -208.040 where: short stacking energy: -108.102 Base-Backbone interact. energy: -1.693 local terms energy: -131.696943 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -752.435050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.435050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.543011 (E_RNA) where: Base-Base interactions energy: -506.823 where: short stacking energy: -227.706 Base-Backbone interact. energy: -1.669 local terms energy: -244.050604 where: bonds (distance) C4'-P energy: -55.740 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -69.592 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: 69 Temperature: 0.950000 Total energy: -739.560869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.560869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.846371 (E_RNA) where: Base-Base interactions energy: -503.489 where: short stacking energy: -205.036 Base-Backbone interact. energy: -5.255 local terms energy: -231.102751 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -718.669983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.669983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.964977 (E_RNA) where: Base-Base interactions energy: -489.453 where: short stacking energy: -210.355 Base-Backbone interact. energy: -1.846 local terms energy: -227.665918 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -680.798683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.798683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.929536 (E_RNA) where: Base-Base interactions energy: -449.985 where: short stacking energy: -208.854 Base-Backbone interact. energy: -0.719 local terms energy: -230.225292 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -56.410 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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -634.778351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.778351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.808316 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -184.227 Base-Backbone interact. energy: -0.875 local terms energy: -212.370525 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -49.922 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: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -500.939087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.939087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.089878 (E_RNA) where: Base-Base interactions energy: -306.395 where: short stacking energy: -139.580 Base-Backbone interact. energy: -1.624 local terms energy: -193.070545 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -554.683581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.683581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.110161 (E_RNA) where: Base-Base interactions energy: -359.434 where: short stacking energy: -147.014 Base-Backbone interact. energy: -0.265 local terms energy: -195.411159 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -387.077733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.077733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.359176 (E_RNA) where: Base-Base interactions energy: -231.696 where: short stacking energy: -109.304 Base-Backbone interact. energy: -0.069 local terms energy: -157.593447 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -387.771687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.771687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.216276 (E_RNA) where: Base-Base interactions energy: -228.281 where: short stacking energy: -111.543 Base-Backbone interact. energy: 2.402 local terms energy: -162.337707 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -12.116 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: 69 Temperature: 1.350000 Total energy: -327.310681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.310681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.663668 (E_RNA) where: Base-Base interactions energy: -160.742 where: short stacking energy: -74.235 Base-Backbone interact. energy: 0.438 local terms energy: -170.359412 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -745.821745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.821745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.065660 (E_RNA) where: Base-Base interactions energy: -504.510 where: short stacking energy: -209.663 Base-Backbone interact. energy: -1.995 local terms energy: -239.560529 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -61.240 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: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -707.050976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.050976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.719559 (E_RNA) where: Base-Base interactions energy: -492.524 where: short stacking energy: -213.821 Base-Backbone interact. energy: -0.840 local terms energy: -214.355151 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -717.583005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.583005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.709863 (E_RNA) where: Base-Base interactions energy: -494.901 where: short stacking energy: -185.826 Base-Backbone interact. energy: 0.119 local terms energy: -222.928281 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -685.958253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.958253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.659884 (E_RNA) where: Base-Base interactions energy: -461.780 where: short stacking energy: -201.052 Base-Backbone interact. energy: 0.450 local terms energy: -225.329008 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -57.678 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -649.929978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.929978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.075275 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -178.466 Base-Backbone interact. energy: 0.208 local terms energy: -224.173585 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -506.634843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.634843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.800502 (E_RNA) where: Base-Base interactions energy: -333.583 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.678 local terms energy: -172.539804 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -43.402 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -549.286217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.286217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805865 (E_RNA) where: Base-Base interactions energy: -366.816 where: short stacking energy: -154.700 Base-Backbone interact. energy: 0.225 local terms energy: -183.215368 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -381.277559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.277559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.510741 (E_RNA) where: Base-Base interactions energy: -220.687 where: short stacking energy: -102.887 Base-Backbone interact. energy: -1.041 local terms energy: -159.782747 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -16.679 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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -378.385238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.385238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.449876 (E_RNA) where: Base-Base interactions energy: -231.355 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.579 local terms energy: -146.515490 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -327.581614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.581614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.198680 (E_RNA) where: Base-Base interactions energy: -192.891 where: short stacking energy: -104.503 Base-Backbone interact. energy: 0.748 local terms energy: -140.055789 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -746.374879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.374879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.676549 (E_RNA) where: Base-Base interactions energy: -500.245 where: short stacking energy: -196.814 Base-Backbone interact. energy: -2.848 local terms energy: -243.582879 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -52.940 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -754.378060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.378060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.407511 (E_RNA) where: Base-Base interactions energy: -512.914 where: short stacking energy: -216.905 Base-Backbone interact. energy: -0.069 local terms energy: -241.423930 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -58.349 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: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -684.337784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.337784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.590520 (E_RNA) where: Base-Base interactions energy: -454.870 where: short stacking energy: -184.617 Base-Backbone interact. energy: -0.926 local terms energy: -228.794479 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -49.362 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -666.289799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.289799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.440715 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -193.032 Base-Backbone interact. energy: -2.001 local terms energy: -234.384269 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -43.352 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -635.934349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.934349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.792698 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -185.630 Base-Backbone interact. energy: -0.997 local terms energy: -209.358909 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -507.619994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.619994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.704026 (E_RNA) where: Base-Base interactions energy: -311.471 where: short stacking energy: -131.829 Base-Backbone interact. energy: -0.813 local terms energy: -195.420116 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -23.749 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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -488.801285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.801285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.954777 (E_RNA) where: Base-Base interactions energy: -309.696 where: short stacking energy: -144.038 Base-Backbone interact. energy: -2.058 local terms energy: -177.201620 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -448.098462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.098462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.320191 (E_RNA) where: Base-Base interactions energy: -267.785 where: short stacking energy: -112.523 Base-Backbone interact. energy: -1.897 local terms energy: -181.638682 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 3.222 (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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -409.693887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.693887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.711362 (E_RNA) where: Base-Base interactions energy: -249.487 where: short stacking energy: -114.545 Base-Backbone interact. energy: -0.133 local terms energy: -161.091538 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -372.344244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.344244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.892600 (E_RNA) where: Base-Base interactions energy: -221.264 where: short stacking energy: -99.167 Base-Backbone interact. energy: -0.592 local terms energy: -151.036683 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -769.357209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.357209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.505262 (E_RNA) where: Base-Base interactions energy: -522.442 where: short stacking energy: -211.672 Base-Backbone interact. energy: -0.679 local terms energy: -246.383700 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -723.624564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.624564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.816047 (E_RNA) where: Base-Base interactions energy: -483.468 where: short stacking energy: -202.885 Base-Backbone interact. energy: -0.884 local terms energy: -239.464175 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -56.772 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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -681.695114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.695114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.828412 (E_RNA) where: Base-Base interactions energy: -448.290 where: short stacking energy: -196.967 Base-Backbone interact. energy: -0.052 local terms energy: -233.486164 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -56.962 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: 72 Temperature: 1.050000 Total energy: -671.564309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.564309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.672544 (E_RNA) where: Base-Base interactions energy: -440.815 where: short stacking energy: -209.596 Base-Backbone interact. energy: -0.942 local terms energy: -230.915725 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -63.074 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -665.385481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.385481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.599172 (E_RNA) where: Base-Base interactions energy: -433.095 where: short stacking energy: -187.632 Base-Backbone interact. energy: 4.013 local terms energy: -236.517250 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -61.811 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -514.475698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.475698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.352104 (E_RNA) where: Base-Base interactions energy: -321.729 where: short stacking energy: -155.166 Base-Backbone interact. energy: -1.014 local terms energy: -192.608437 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -512.099811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.099811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.214618 (E_RNA) where: Base-Base interactions energy: -328.743 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.327 local terms energy: -185.144620 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -479.553436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.553436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.261603 (E_RNA) where: Base-Base interactions energy: -311.282 where: short stacking energy: -119.738 Base-Backbone interact. energy: 1.303 local terms energy: -170.282342 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -413.668528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.668528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.054705 (E_RNA) where: Base-Base interactions energy: -256.263 where: short stacking energy: -116.443 Base-Backbone interact. energy: -1.675 local terms energy: -156.116830 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -390.573112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.573112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.276036 (E_RNA) where: Base-Base interactions energy: -225.832 where: short stacking energy: -92.459 Base-Backbone interact. energy: -0.561 local terms energy: -168.883448 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -762.655281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.655281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.720727 (E_RNA) where: Base-Base interactions energy: -511.495 where: short stacking energy: -228.786 Base-Backbone interact. energy: -1.008 local terms energy: -250.217783 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -59.431 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -738.266547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.266547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.649221 (E_RNA) where: Base-Base interactions energy: -489.140 where: short stacking energy: -202.424 Base-Backbone interact. energy: -0.326 local terms energy: -249.182752 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -55.928 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: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -699.914967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.914967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.066279 (E_RNA) where: Base-Base interactions energy: -457.088 where: short stacking energy: -194.386 Base-Backbone interact. energy: 0.082 local terms energy: -243.059917 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -59.405 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: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -676.474650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.474650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.275265 (E_RNA) where: Base-Base interactions energy: -458.470 where: short stacking energy: -182.509 Base-Backbone interact. energy: -1.863 local terms energy: -216.942959 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -54.249 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -640.585188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.585188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.870203 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -189.585 Base-Backbone interact. energy: 1.156 local terms energy: -230.485836 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -532.279121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.279121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.671253 (E_RNA) where: Base-Base interactions energy: -333.061 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.859 local terms energy: -198.751056 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -38.513 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -464.485100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.485100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.993248 (E_RNA) where: Base-Base interactions energy: -288.836 where: short stacking energy: -122.501 Base-Backbone interact. energy: -0.643 local terms energy: -175.514167 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -23.372 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: 73 Temperature: 1.250000 Total energy: -464.923461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.923461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.309486 (E_RNA) where: Base-Base interactions energy: -289.255 where: short stacking energy: -139.831 Base-Backbone interact. energy: 4.346 local terms energy: -180.400046 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -417.298504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.298504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.452751 (E_RNA) where: Base-Base interactions energy: -256.591 where: short stacking energy: -129.127 Base-Backbone interact. energy: -2.186 local terms energy: -159.675565 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -400.243301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.243301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.120063 (E_RNA) where: Base-Base interactions energy: -241.112 where: short stacking energy: -113.574 Base-Backbone interact. energy: -0.468 local terms energy: -162.539344 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -784.448962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.448962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.803175 (E_RNA) where: Base-Base interactions energy: -531.003 where: short stacking energy: -219.891 Base-Backbone interact. energy: -0.808 local terms energy: -252.992792 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -734.283919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.283919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.421279 (E_RNA) where: Base-Base interactions energy: -492.554 where: short stacking energy: -208.651 Base-Backbone interact. energy: -1.626 local terms energy: -240.241254 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -50.386 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: 74 Temperature: 1.000000 Total energy: -696.209941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.209941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.808264 (E_RNA) where: Base-Base interactions energy: -460.878 where: short stacking energy: -191.577 Base-Backbone interact. energy: 2.244 local terms energy: -238.174803 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -660.754329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.754329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.020384 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -177.134 Base-Backbone interact. energy: -1.309 local terms energy: -224.374709 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -54.523 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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -608.853933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.853933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.249004 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -182.756 Base-Backbone interact. energy: -0.553 local terms energy: -212.741728 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -511.527307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.527307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.084115 (E_RNA) where: Base-Base interactions energy: -315.663 where: short stacking energy: -132.651 Base-Backbone interact. energy: 0.113 local terms energy: -196.534319 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -30.279 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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -502.719737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.719737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.947132 (E_RNA) where: Base-Base interactions energy: -315.431 where: short stacking energy: -142.403 Base-Backbone interact. energy: -1.730 local terms energy: -185.785778 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -29.359 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: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -434.616157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.616157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.955721 (E_RNA) where: Base-Base interactions energy: -261.332 where: short stacking energy: -104.708 Base-Backbone interact. energy: -1.206 local terms energy: -172.418007 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -14.905 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: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -456.385737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.385737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.633760 (E_RNA) where: Base-Base interactions energy: -290.600 where: short stacking energy: -134.172 Base-Backbone interact. energy: -1.084 local terms energy: -164.949860 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -12.874 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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -382.841222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.841222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.682259 (E_RNA) where: Base-Base interactions energy: -225.294 where: short stacking energy: -102.876 Base-Backbone interact. energy: -0.636 local terms energy: -158.752952 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -763.811526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.811526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.188021 (E_RNA) where: Base-Base interactions energy: -518.447 where: short stacking energy: -219.188 Base-Backbone interact. energy: -0.923 local terms energy: -244.817401 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -60.972 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -729.397928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.397928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.583216 (E_RNA) where: Base-Base interactions energy: -494.129 where: short stacking energy: -210.395 Base-Backbone interact. energy: 0.942 local terms energy: -236.395515 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -55.857 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -688.800805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.800805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.045988 (E_RNA) where: Base-Base interactions energy: -464.328 where: short stacking energy: -191.110 Base-Backbone interact. energy: 0.995 local terms energy: -225.713282 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -651.500321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.500321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.946181 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -188.455 Base-Backbone interact. energy: 1.904 local terms energy: -213.574952 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -624.326420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.326420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.897810 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -186.558 Base-Backbone interact. energy: 0.243 local terms energy: -209.464790 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -529.926208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.926208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.410659 (E_RNA) where: Base-Base interactions energy: -328.535 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.321 local terms energy: -201.554758 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -530.225483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.225483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.474711 (E_RNA) where: Base-Base interactions energy: -337.019 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.440 local terms energy: -193.015390 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -456.508080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.508080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.717654 (E_RNA) where: Base-Base interactions energy: -264.086 where: short stacking energy: -113.179 Base-Backbone interact. energy: 1.474 local terms energy: -194.105879 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -29.077 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: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -427.508074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.508074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.233052 (E_RNA) where: Base-Base interactions energy: -256.688 where: short stacking energy: -113.207 Base-Backbone interact. energy: -1.457 local terms energy: -171.088005 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -395.682631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.682631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.643752 (E_RNA) where: Base-Base interactions energy: -247.310 where: short stacking energy: -106.014 Base-Backbone interact. energy: -0.173 local terms energy: -149.160867 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -752.164230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.164230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.436658 (E_RNA) where: Base-Base interactions energy: -504.751 where: short stacking energy: -211.228 Base-Backbone interact. energy: -0.216 local terms energy: -247.469458 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -53.194 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -709.279931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.279931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.360256 (E_RNA) where: Base-Base interactions energy: -477.935 where: short stacking energy: -191.104 Base-Backbone interact. energy: -1.461 local terms energy: -229.964702 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -42.811 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: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -692.811878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.811878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.208338 (E_RNA) where: Base-Base interactions energy: -464.712 where: short stacking energy: -205.998 Base-Backbone interact. energy: -0.718 local terms energy: -227.778069 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -57.377 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: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -680.957444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.957444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.688458 (E_RNA) where: Base-Base interactions energy: -456.822 where: short stacking energy: -188.335 Base-Backbone interact. energy: -1.024 local terms energy: -223.841603 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -621.350901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.350901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.530759 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -189.374 Base-Backbone interact. energy: -0.594 local terms energy: -212.035610 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -50.539 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: 76 Temperature: 1.150000 Total energy: -543.366652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.366652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.716058 (E_RNA) where: Base-Base interactions energy: -346.356 where: short stacking energy: -141.089 Base-Backbone interact. energy: -0.141 local terms energy: -197.218098 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -28.752 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -451.084461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.084461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.185058 (E_RNA) where: Base-Base interactions energy: -275.963 where: short stacking energy: -128.039 Base-Backbone interact. energy: -0.196 local terms energy: -175.025511 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -25.347 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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -462.759271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.759271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.958504 (E_RNA) where: Base-Base interactions energy: -286.354 where: short stacking energy: -124.449 Base-Backbone interact. energy: -0.492 local terms energy: -176.112281 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -25.617 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: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -427.373579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.373579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.115670 (E_RNA) where: Base-Base interactions energy: -270.239 where: short stacking energy: -131.580 Base-Backbone interact. energy: 1.164 local terms energy: -159.040906 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -21.747 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: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -400.634936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.634936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.176616 (E_RNA) where: Base-Base interactions energy: -251.477 where: short stacking energy: -119.801 Base-Backbone interact. energy: -0.114 local terms energy: -149.585687 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -756.887227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.887227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.461025 (E_RNA) where: Base-Base interactions energy: -509.752 where: short stacking energy: -217.511 Base-Backbone interact. energy: 1.400 local terms energy: -249.109279 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -57.748 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -712.491234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.491234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.659035 (E_RNA) where: Base-Base interactions energy: -469.687 where: short stacking energy: -204.457 Base-Backbone interact. energy: -1.061 local terms energy: -241.910451 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -56.702 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -701.847483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.847483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.113453 (E_RNA) where: Base-Base interactions energy: -470.942 where: short stacking energy: -203.865 Base-Backbone interact. energy: -0.001 local terms energy: -231.170381 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -56.123 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -670.620853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.620853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.440488 (E_RNA) where: Base-Base interactions energy: -455.888 where: short stacking energy: -188.044 Base-Backbone interact. energy: -0.896 local terms energy: -214.656509 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -631.139238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.139238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.311630 (E_RNA) where: Base-Base interactions energy: -413.620 where: short stacking energy: -185.979 Base-Backbone interact. energy: -0.877 local terms energy: -216.815088 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -43.719 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -558.398766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.398766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.120593 (E_RNA) where: Base-Base interactions energy: -356.555 where: short stacking energy: -155.744 Base-Backbone interact. energy: 0.782 local terms energy: -203.347517 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -42.149 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: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -491.504090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.504090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.543576 (E_RNA) where: Base-Base interactions energy: -312.996 where: short stacking energy: -139.031 Base-Backbone interact. energy: 0.507 local terms energy: -179.054707 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -32.067 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -447.145309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.145309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.449461 (E_RNA) where: Base-Base interactions energy: -281.707 where: short stacking energy: -123.381 Base-Backbone interact. energy: -1.492 local terms energy: -164.250474 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -16.900 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -422.263093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.263093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.737036 (E_RNA) where: Base-Base interactions energy: -249.002 where: short stacking energy: -106.943 Base-Backbone interact. energy: -1.019 local terms energy: -172.715322 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -21.141 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: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -378.015162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.015162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.744088 (E_RNA) where: Base-Base interactions energy: -228.446 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.222 local terms energy: -153.075327 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -760.980156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.980156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.157390 (E_RNA) where: Base-Base interactions energy: -504.621 where: short stacking energy: -201.134 Base-Backbone interact. energy: -1.358 local terms energy: -255.179279 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -696.046825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.046825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.165914 (E_RNA) where: Base-Base interactions energy: -480.723 where: short stacking energy: -212.070 Base-Backbone interact. energy: 0.318 local terms energy: -215.761338 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -50.702 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: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -683.891933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.891933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.027323 (E_RNA) where: Base-Base interactions energy: -451.726 where: short stacking energy: -202.307 Base-Backbone interact. energy: 5.492 local terms energy: -237.793715 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -58.685 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -668.600701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.600701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.977540 (E_RNA) where: Base-Base interactions energy: -456.835 where: short stacking energy: -191.473 Base-Backbone interact. energy: -0.551 local terms energy: -211.591135 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -587.157917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.574299 (E_RNA) where: Base-Base interactions energy: -385.700 where: short stacking energy: -151.279 Base-Backbone interact. energy: 0.301 local terms energy: -202.174999 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -525.499083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.225226 (E_RNA) where: Base-Base interactions energy: -330.203 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.326 local terms energy: -195.696298 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -491.276323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.276323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.401215 (E_RNA) where: Base-Base interactions energy: -300.125 where: short stacking energy: -146.579 Base-Backbone interact. energy: 0.640 local terms energy: -191.916329 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -36.059 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -441.601687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.601687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.981352 (E_RNA) where: Base-Base interactions energy: -262.661 where: short stacking energy: -108.823 Base-Backbone interact. energy: -1.867 local terms energy: -177.453030 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -23.639 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: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -425.182906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.182906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.171357 (E_RNA) where: Base-Base interactions energy: -262.066 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.872 local terms energy: -163.234087 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -398.043651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.043651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.653216 (E_RNA) where: Base-Base interactions energy: -260.658 where: short stacking energy: -115.286 Base-Backbone interact. energy: -1.940 local terms energy: -136.055376 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -764.534174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.534174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.593869 (E_RNA) where: Base-Base interactions energy: -515.474 where: short stacking energy: -222.475 Base-Backbone interact. energy: 1.360 local terms energy: -250.479935 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -56.205 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -724.303197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.303197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.313201 (E_RNA) where: Base-Base interactions energy: -499.753 where: short stacking energy: -206.603 Base-Backbone interact. energy: -1.227 local terms energy: -223.333618 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -678.768644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.768644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.153450 (E_RNA) where: Base-Base interactions energy: -446.646 where: short stacking energy: -197.272 Base-Backbone interact. energy: -0.508 local terms energy: -231.999809 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -59.413 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -662.974460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.974460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.020620 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -194.532 Base-Backbone interact. energy: -0.272 local terms energy: -231.700784 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -54.615 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -629.670914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.670914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.992665 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -163.675 Base-Backbone interact. energy: -1.380 local terms energy: -212.826753 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -36.075 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: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -551.358998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.358998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871709 (E_RNA) where: Base-Base interactions energy: -361.611 where: short stacking energy: -144.249 Base-Backbone interact. energy: 1.102 local terms energy: -191.363349 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -493.266269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.266269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.624998 (E_RNA) where: Base-Base interactions energy: -315.844 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.837 local terms energy: -176.944243 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -448.464618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.464618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.940889 (E_RNA) where: Base-Base interactions energy: -271.502 where: short stacking energy: -128.499 Base-Backbone interact. energy: 0.486 local terms energy: -177.924696 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -34.900 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: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -411.894095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.894095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.008930 (E_RNA) where: Base-Base interactions energy: -240.392 where: short stacking energy: -107.035 Base-Backbone interact. energy: -2.469 local terms energy: -169.147641 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -21.168 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -431.520658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.520658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.796841 (E_RNA) where: Base-Base interactions energy: -241.029 where: short stacking energy: -102.470 Base-Backbone interact. energy: -0.309 local terms energy: -190.458471 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -29.881 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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -736.356212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.356212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.560918 (E_RNA) where: Base-Base interactions energy: -497.024 where: short stacking energy: -196.795 Base-Backbone interact. energy: -1.023 local terms energy: -238.513656 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -52.070 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: 80 Temperature: 0.950000 Total energy: -755.852191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.852191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.421484 (E_RNA) where: Base-Base interactions energy: -508.824 where: short stacking energy: -205.678 Base-Backbone interact. energy: -0.772 local terms energy: -246.826413 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -59.548 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: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -677.033766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.033766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.164852 (E_RNA) where: Base-Base interactions energy: -438.834 where: short stacking energy: -198.747 Base-Backbone interact. energy: 3.024 local terms energy: -241.354744 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -650.310563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.310563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.757414 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -186.177 Base-Backbone interact. energy: -1.434 local terms energy: -214.333757 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -51.754 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: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -561.125006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.125006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.865491 (E_RNA) where: Base-Base interactions energy: -358.163 where: short stacking energy: -163.251 Base-Backbone interact. energy: 1.374 local terms energy: -205.076175 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -636.523511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.523511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.608584 (E_RNA) where: Base-Base interactions energy: -428.507 where: short stacking energy: -178.504 Base-Backbone interact. energy: -0.464 local terms energy: -207.636800 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -47.671 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -459.518614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.518614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.309865 (E_RNA) where: Base-Base interactions energy: -270.131 where: short stacking energy: -127.292 Base-Backbone interact. energy: 1.388 local terms energy: -191.566666 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -25.071 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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -472.930667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.930667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.412011 (E_RNA) where: Base-Base interactions energy: -279.849 where: short stacking energy: -133.432 Base-Backbone interact. energy: -1.300 local terms energy: -192.263087 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -34.855 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: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -448.240265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.240265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.746358 (E_RNA) where: Base-Base interactions energy: -287.349 where: short stacking energy: -117.149 Base-Backbone interact. energy: 0.093 local terms energy: -161.489708 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -412.894345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.894345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.820474 (E_RNA) where: Base-Base interactions energy: -258.272 where: short stacking energy: -110.228 Base-Backbone interact. energy: 2.845 local terms energy: -158.393106 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -772.717360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.717360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.878312 (E_RNA) where: Base-Base interactions energy: -534.745 where: short stacking energy: -207.325 Base-Backbone interact. energy: -0.118 local terms energy: -238.014726 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -54.795 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -748.949185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.949185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.489017 (E_RNA) where: Base-Base interactions energy: -512.346 where: short stacking energy: -218.858 Base-Backbone interact. energy: -1.905 local terms energy: -235.237771 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -60.396 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: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -697.998488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.998488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.321296 (E_RNA) where: Base-Base interactions energy: -474.963 where: short stacking energy: -207.513 Base-Backbone interact. energy: 0.775 local terms energy: -224.133623 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -677.067644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.067644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.325520 (E_RNA) where: Base-Base interactions energy: -457.946 where: short stacking energy: -196.140 Base-Backbone interact. energy: 3.579 local terms energy: -222.957812 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -53.224 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -555.284506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.284506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691491 (E_RNA) where: Base-Base interactions energy: -365.534 where: short stacking energy: -148.543 Base-Backbone interact. energy: 6.889 local terms energy: -197.045649 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -36.461 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: 81 Temperature: 1.150000 Total energy: -630.892250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.892250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.112507 (E_RNA) where: Base-Base interactions energy: -421.119 where: short stacking energy: -187.110 Base-Backbone interact. energy: -1.090 local terms energy: -208.904114 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -473.632668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.632668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.847819 (E_RNA) where: Base-Base interactions energy: -280.993 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.492 local terms energy: -192.363367 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -472.727804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.727804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.023104 (E_RNA) where: Base-Base interactions energy: -294.337 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.125 local terms energy: -178.561393 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -28.009 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: 81 Temperature: 1.300000 Total energy: -461.469184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.469184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.558641 (E_RNA) where: Base-Base interactions energy: -297.741 where: short stacking energy: -130.204 Base-Backbone interact. energy: -0.457 local terms energy: -163.360600 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -26.921 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: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -385.281333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.281333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.554899 (E_RNA) where: Base-Base interactions energy: -247.098 where: short stacking energy: -117.060 Base-Backbone interact. energy: 5.886 local terms energy: -144.342318 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -17.410 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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -786.980594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.980594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.235764 (E_RNA) where: Base-Base interactions energy: -548.594 where: short stacking energy: -226.072 Base-Backbone interact. energy: -1.032 local terms energy: -237.609815 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -58.349 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -744.272465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.272465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.288359 (E_RNA) where: Base-Base interactions energy: -495.250 where: short stacking energy: -200.241 Base-Backbone interact. energy: -0.575 local terms energy: -248.462811 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -58.192 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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -691.470294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.470294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.916817 (E_RNA) where: Base-Base interactions energy: -462.708 where: short stacking energy: -204.387 Base-Backbone interact. energy: -1.396 local terms energy: -227.812631 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -679.305257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.305257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.654495 (E_RNA) where: Base-Base interactions energy: -451.946 where: short stacking energy: -194.441 Base-Backbone interact. energy: -2.353 local terms energy: -225.354851 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -50.016 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: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -655.980977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.980977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.207482 (E_RNA) where: Base-Base interactions energy: -437.218 where: short stacking energy: -197.068 Base-Backbone interact. energy: 2.208 local terms energy: -221.197284 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -58.857 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -541.821563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.821563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.974455 (E_RNA) where: Base-Base interactions energy: -343.787 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.821 local terms energy: -197.366921 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -524.048704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.048704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.183458 (E_RNA) where: Base-Base interactions energy: -336.463 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.496 local terms energy: -187.224115 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -36.912 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -469.940997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.940997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.163875 (E_RNA) where: Base-Base interactions energy: -299.477 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.714 local terms energy: -169.973025 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -32.065 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: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -445.136294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.136294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.057928 (E_RNA) where: Base-Base interactions energy: -274.733 where: short stacking energy: -124.630 Base-Backbone interact. energy: -1.643 local terms energy: -169.681628 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -355.781814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.934391 (E_RNA) where: Base-Base interactions energy: -215.934 where: short stacking energy: -89.321 Base-Backbone interact. energy: 4.588 local terms energy: -144.588163 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -6.651 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: 83 Temperature: 0.900000 Total energy: -783.423191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.423191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.627069 (E_RNA) where: Base-Base interactions energy: -539.141 where: short stacking energy: -211.447 Base-Backbone interact. energy: -0.595 local terms energy: -243.891288 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -54.109 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -743.844802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.844802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.294866 (E_RNA) where: Base-Base interactions energy: -500.902 where: short stacking energy: -219.792 Base-Backbone interact. energy: -1.307 local terms energy: -242.085898 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -691.908955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.908955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.150682 (E_RNA) where: Base-Base interactions energy: -461.169 where: short stacking energy: -216.406 Base-Backbone interact. energy: -0.530 local terms energy: -230.451983 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -59.004 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -678.061788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.061788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.173358 (E_RNA) where: Base-Base interactions energy: -450.412 where: short stacking energy: -199.728 Base-Backbone interact. energy: -0.656 local terms energy: -227.105402 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -52.225 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -657.145664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.145664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.576703 (E_RNA) where: Base-Base interactions energy: -435.671 where: short stacking energy: -182.154 Base-Backbone interact. energy: -0.900 local terms energy: -221.005365 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -53.437 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: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -531.787278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.787278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.118951 (E_RNA) where: Base-Base interactions energy: -333.617 where: short stacking energy: -142.018 Base-Backbone interact. energy: -2.138 local terms energy: -196.363313 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -530.602653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.602653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.873254 (E_RNA) where: Base-Base interactions energy: -337.962 where: short stacking energy: -137.013 Base-Backbone interact. energy: 0.453 local terms energy: -193.363964 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -28.390 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: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -483.412774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.412774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.209504 (E_RNA) where: Base-Base interactions energy: -300.954 where: short stacking energy: -133.063 Base-Backbone interact. energy: 1.020 local terms energy: -184.274917 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -35.571 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: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -456.832812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.832812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.328766 (E_RNA) where: Base-Base interactions energy: -281.059 where: short stacking energy: -114.494 Base-Backbone interact. energy: 1.394 local terms energy: -177.663493 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -339.541454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.541454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.804788 (E_RNA) where: Base-Base interactions energy: -194.368 where: short stacking energy: -79.013 Base-Backbone interact. energy: -1.073 local terms energy: -144.363664 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -796.594778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.594778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.215030 (E_RNA) where: Base-Base interactions energy: -544.330 where: short stacking energy: -214.811 Base-Backbone interact. energy: 0.254 local terms energy: -253.139453 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -737.073564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.073564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.184957 (E_RNA) where: Base-Base interactions energy: -507.121 where: short stacking energy: -197.071 Base-Backbone interact. energy: -2.168 local terms energy: -227.896050 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -719.605579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.605579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.810174 (E_RNA) where: Base-Base interactions energy: -469.675 where: short stacking energy: -192.989 Base-Backbone interact. energy: -0.979 local terms energy: -249.155699 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -55.370 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -663.191853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.191853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.913828 (E_RNA) where: Base-Base interactions energy: -444.373 where: short stacking energy: -211.117 Base-Backbone interact. energy: -1.219 local terms energy: -218.321804 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -669.316298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.316298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.572031 (E_RNA) where: Base-Base interactions energy: -449.489 where: short stacking energy: -185.012 Base-Backbone interact. energy: -0.563 local terms energy: -219.520751 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -48.909 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -538.509113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.509113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.574215 (E_RNA) where: Base-Base interactions energy: -343.335 where: short stacking energy: -152.833 Base-Backbone interact. energy: -1.316 local terms energy: -193.922765 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -34.975 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: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -472.314691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.314691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.753287 (E_RNA) where: Base-Base interactions energy: -287.014 where: short stacking energy: -122.026 Base-Backbone interact. energy: -1.128 local terms energy: -184.610887 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -502.188276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.188276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.203545 (E_RNA) where: Base-Base interactions energy: -318.165 where: short stacking energy: -128.646 Base-Backbone interact. energy: -0.470 local terms energy: -184.569063 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -462.625067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.625067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.797057 (E_RNA) where: Base-Base interactions energy: -288.370 where: short stacking energy: -126.082 Base-Backbone interact. energy: -1.395 local terms energy: -173.031977 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -23.841 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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -343.920912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.920912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.232470 (E_RNA) where: Base-Base interactions energy: -190.642 where: short stacking energy: -101.036 Base-Backbone interact. energy: 2.142 local terms energy: -155.731564 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -11.277 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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -767.452633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.452633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.564498 (E_RNA) where: Base-Base interactions energy: -521.005 where: short stacking energy: -202.524 Base-Backbone interact. energy: 0.042 local terms energy: -246.602241 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -55.808 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -746.686230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.686230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.835172 (E_RNA) where: Base-Base interactions energy: -513.834 where: short stacking energy: -227.094 Base-Backbone interact. energy: 1.288 local terms energy: -234.288572 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -58.807 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -687.225587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.225587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.265655 (E_RNA) where: Base-Base interactions energy: -447.708 where: short stacking energy: -199.563 Base-Backbone interact. energy: -0.943 local terms energy: -238.614412 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -689.756095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.756095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.838554 (E_RNA) where: Base-Base interactions energy: -475.340 where: short stacking energy: -200.998 Base-Backbone interact. energy: 3.551 local terms energy: -218.049378 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -51.545 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -647.677775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.677775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.203761 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -189.212 Base-Backbone interact. energy: -1.056 local terms energy: -217.263506 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -47.617 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: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -508.265699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.265699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365795 (E_RNA) where: Base-Base interactions energy: -314.264 where: short stacking energy: -158.743 Base-Backbone interact. energy: 0.325 local terms energy: -194.426393 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -39.157 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: 85 Temperature: 1.200000 Total energy: -509.039125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.039125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.935360 (E_RNA) where: Base-Base interactions energy: -315.035 where: short stacking energy: -140.124 Base-Backbone interact. energy: -0.026 local terms energy: -194.874048 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -495.984982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.984982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.537333 (E_RNA) where: Base-Base interactions energy: -312.780 where: short stacking energy: -133.811 Base-Backbone interact. energy: -2.637 local terms energy: -181.120923 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -442.201408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.201408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.876360 (E_RNA) where: Base-Base interactions energy: -284.412 where: short stacking energy: -149.673 Base-Backbone interact. energy: 2.118 local terms energy: -161.582228 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -350.071679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.071679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.967678 (E_RNA) where: Base-Base interactions energy: -203.513 where: short stacking energy: -96.741 Base-Backbone interact. energy: 1.778 local terms energy: -149.232516 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -780.475177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.475177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.998155 (E_RNA) where: Base-Base interactions energy: -534.220 where: short stacking energy: -214.324 Base-Backbone interact. energy: 1.306 local terms energy: -248.085087 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -62.703 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -741.585595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.585595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.719759 (E_RNA) where: Base-Base interactions energy: -498.514 where: short stacking energy: -223.507 Base-Backbone interact. energy: -0.258 local terms energy: -242.948198 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -57.818 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: 86 Temperature: 1.000000 Total energy: -705.003811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.003811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.522038 (E_RNA) where: Base-Base interactions energy: -469.703 where: short stacking energy: -204.457 Base-Backbone interact. energy: -1.480 local terms energy: -234.339650 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -58.787 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: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -684.915458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.915458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.107587 (E_RNA) where: Base-Base interactions energy: -455.633 where: short stacking energy: -186.725 Base-Backbone interact. energy: 0.017 local terms energy: -229.491500 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -50.622 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: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -625.295999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.295999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.814069 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -177.397 Base-Backbone interact. energy: -1.275 local terms energy: -208.630778 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -503.611033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.611033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.464877 (E_RNA) where: Base-Base interactions energy: -305.116 where: short stacking energy: -143.575 Base-Backbone interact. energy: 1.062 local terms energy: -200.411625 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -523.079412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.079412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.797040 (E_RNA) where: Base-Base interactions energy: -333.213 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.454 local terms energy: -190.130361 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -38.344 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: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -495.642162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.642162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.388589 (E_RNA) where: Base-Base interactions energy: -330.336 where: short stacking energy: -131.967 Base-Backbone interact. energy: -0.613 local terms energy: -165.439084 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -31.233 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -447.726301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.726301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.577459 (E_RNA) where: Base-Base interactions energy: -269.773 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.813 local terms energy: -177.991650 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -352.431871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.431871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.988201 (E_RNA) where: Base-Base interactions energy: -186.654 where: short stacking energy: -88.049 Base-Backbone interact. energy: 1.018 local terms energy: -167.351817 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -769.320685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.320685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.197414 (E_RNA) where: Base-Base interactions energy: -535.800 where: short stacking energy: -202.430 Base-Backbone interact. energy: -2.599 local terms energy: -231.798675 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -735.603955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.603955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.892041 (E_RNA) where: Base-Base interactions energy: -495.798 where: short stacking energy: -213.306 Base-Backbone interact. energy: -0.919 local terms energy: -239.175300 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -690.464365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.464365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.912457 (E_RNA) where: Base-Base interactions energy: -456.452 where: short stacking energy: -202.529 Base-Backbone interact. energy: 1.491 local terms energy: -235.951637 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -61.800 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -718.923664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.923664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.255631 (E_RNA) where: Base-Base interactions energy: -500.481 where: short stacking energy: -213.621 Base-Backbone interact. energy: -1.185 local terms energy: -217.588923 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -63.370 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -624.959039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.959039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.270388 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -179.562 Base-Backbone interact. energy: 0.684 local terms energy: -207.148104 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -516.639946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.639946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.861870 (E_RNA) where: Base-Base interactions energy: -325.714 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.111 local terms energy: -192.036278 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -488.549305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.549305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.984849 (E_RNA) where: Base-Base interactions energy: -289.765 where: short stacking energy: -144.892 Base-Backbone interact. energy: 1.540 local terms energy: -200.759504 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -471.640206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.640206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.354280 (E_RNA) where: Base-Base interactions energy: -286.772 where: short stacking energy: -114.339 Base-Backbone interact. energy: 0.815 local terms energy: -186.396668 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -450.406864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.406864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.232428 (E_RNA) where: Base-Base interactions energy: -283.453 where: short stacking energy: -130.804 Base-Backbone interact. energy: 3.970 local terms energy: -171.750210 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -346.372107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.372107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.686227 (E_RNA) where: Base-Base interactions energy: -190.602 where: short stacking energy: -84.858 Base-Backbone interact. energy: 1.242 local terms energy: -157.327042 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -763.571683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.571683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.709718 (E_RNA) where: Base-Base interactions energy: -518.155 where: short stacking energy: -215.629 Base-Backbone interact. energy: -0.275 local terms energy: -245.279326 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -60.901 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -769.562284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.562284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.104174 (E_RNA) where: Base-Base interactions energy: -524.674 where: short stacking energy: -226.087 Base-Backbone interact. energy: -2.460 local terms energy: -242.970010 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -57.082 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -743.091080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.091080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.300385 (E_RNA) where: Base-Base interactions energy: -485.851 where: short stacking energy: -222.719 Base-Backbone interact. energy: -0.480 local terms energy: -256.969356 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -64.428 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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -684.708313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.708313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.308503 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -191.463 Base-Backbone interact. energy: -0.745 local terms energy: -242.776932 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -58.159 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -641.100971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.100971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.588564 (E_RNA) where: Base-Base interactions energy: -424.574 where: short stacking energy: -182.157 Base-Backbone interact. energy: -1.163 local terms energy: -215.852041 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -517.612432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.612432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.804714 (E_RNA) where: Base-Base interactions energy: -308.389 where: short stacking energy: -144.548 Base-Backbone interact. energy: -1.055 local terms energy: -209.360390 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 1.192 (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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -519.463328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.463328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.813007 (E_RNA) where: Base-Base interactions energy: -332.311 where: short stacking energy: -137.496 Base-Backbone interact. energy: -1.652 local terms energy: -185.850036 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -25.614 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -440.389910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.389910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.619841 (E_RNA) where: Base-Base interactions energy: -259.402 where: short stacking energy: -120.578 Base-Backbone interact. energy: -1.091 local terms energy: -180.126133 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -391.290091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.290091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.689567 (E_RNA) where: Base-Base interactions energy: -233.071 where: short stacking energy: -109.744 Base-Backbone interact. energy: 6.325 local terms energy: -169.943910 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -384.863006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.863006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.579019 (E_RNA) where: Base-Base interactions energy: -237.540 where: short stacking energy: -105.030 Base-Backbone interact. energy: 0.819 local terms energy: -149.858088 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -10.783 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -761.590852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.590852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.046387 (E_RNA) where: Base-Base interactions energy: -505.297 where: short stacking energy: -207.268 Base-Backbone interact. energy: -2.812 local terms energy: -254.937248 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -764.130901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.130901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.741995 (E_RNA) where: Base-Base interactions energy: -530.156 where: short stacking energy: -216.784 Base-Backbone interact. energy: -0.681 local terms energy: -233.905722 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -769.593519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.593519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.751725 (E_RNA) where: Base-Base interactions energy: -513.143 where: short stacking energy: -232.588 Base-Backbone interact. energy: 2.314 local terms energy: -258.922178 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -70.414 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -686.464088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.464088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.768793 (E_RNA) where: Base-Base interactions energy: -456.113 where: short stacking energy: -196.854 Base-Backbone interact. energy: -0.987 local terms energy: -229.668897 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -648.175670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.175670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.311059 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -177.394 Base-Backbone interact. energy: -1.343 local terms energy: -212.269646 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -47.543 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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -539.377300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.377300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.711369 (E_RNA) where: Base-Base interactions energy: -322.669 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.357 local terms energy: -216.686181 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -39.273 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -516.809889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.809889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.787670 (E_RNA) where: Base-Base interactions energy: -330.782 where: short stacking energy: -142.270 Base-Backbone interact. energy: 1.379 local terms energy: -188.385117 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -426.422871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.422871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.003245 (E_RNA) where: Base-Base interactions energy: -256.318 where: short stacking energy: -122.533 Base-Backbone interact. energy: -0.180 local terms energy: -170.505489 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -443.803971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.803971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.225963 (E_RNA) where: Base-Base interactions energy: -270.372 where: short stacking energy: -123.025 Base-Backbone interact. energy: -0.256 local terms energy: -173.597447 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -28.189 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: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -383.182496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.182496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.799538 (E_RNA) where: Base-Base interactions energy: -237.426 where: short stacking energy: -98.481 Base-Backbone interact. energy: 0.081 local terms energy: -146.454870 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -775.164435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.164435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.731604 (E_RNA) where: Base-Base interactions energy: -538.506 where: short stacking energy: -208.249 Base-Backbone interact. energy: -0.389 local terms energy: -236.836108 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -52.956 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -728.469427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.469427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.952273 (E_RNA) where: Base-Base interactions energy: -491.408 where: short stacking energy: -213.918 Base-Backbone interact. energy: -1.334 local terms energy: -236.210227 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -52.299 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: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -768.687848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.687848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.099982 (E_RNA) where: Base-Base interactions energy: -516.332 where: short stacking energy: -220.823 Base-Backbone interact. energy: 1.228 local terms energy: -253.996508 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -677.270966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.270966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.369254 (E_RNA) where: Base-Base interactions energy: -467.515 where: short stacking energy: -194.074 Base-Backbone interact. energy: -0.583 local terms energy: -209.270902 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -638.767227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.767227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.935045 (E_RNA) where: Base-Base interactions energy: -414.755 where: short stacking energy: -176.695 Base-Backbone interact. energy: -0.330 local terms energy: -223.849852 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -48.716 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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -552.954008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.954008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.469969 (E_RNA) where: Base-Base interactions energy: -344.369 where: short stacking energy: -158.615 Base-Backbone interact. energy: 0.222 local terms energy: -209.322899 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -515.931978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.931978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.617133 (E_RNA) where: Base-Base interactions energy: -315.806 where: short stacking energy: -139.367 Base-Backbone interact. energy: 4.203 local terms energy: -205.014461 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -427.260982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.260982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.001950 (E_RNA) where: Base-Base interactions energy: -263.884 where: short stacking energy: -122.392 Base-Backbone interact. energy: 1.336 local terms energy: -165.454126 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -416.291404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.291404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.021146 (E_RNA) where: Base-Base interactions energy: -247.818 where: short stacking energy: -113.931 Base-Backbone interact. energy: -2.509 local terms energy: -167.693677 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -383.036810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.036810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.319434 (E_RNA) where: Base-Base interactions energy: -232.573 where: short stacking energy: -95.819 Base-Backbone interact. energy: 1.566 local terms energy: -152.313409 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -17.388 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: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -792.013152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.013152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.815933 (E_RNA) where: Base-Base interactions energy: -547.636 where: short stacking energy: -211.705 Base-Backbone interact. energy: 0.656 local terms energy: -245.835237 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -783.807878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.807878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.237965 (E_RNA) where: Base-Base interactions energy: -530.254 where: short stacking energy: -221.681 Base-Backbone interact. energy: -1.614 local terms energy: -252.369759 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -72.017 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -720.118944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.118944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.365408 (E_RNA) where: Base-Base interactions energy: -493.694 where: short stacking energy: -204.753 Base-Backbone interact. energy: 1.492 local terms energy: -228.163366 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -44.933 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -680.823452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.823452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.348951 (E_RNA) where: Base-Base interactions energy: -458.200 where: short stacking energy: -207.063 Base-Backbone interact. energy: 3.644 local terms energy: -226.793018 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -635.524616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.524616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.718420 (E_RNA) where: Base-Base interactions energy: -407.185 where: short stacking energy: -175.747 Base-Backbone interact. energy: -0.809 local terms energy: -227.723869 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -520.521726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.521726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.107950 (E_RNA) where: Base-Base interactions energy: -334.208 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.274 local terms energy: -186.626227 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -33.697 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: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -511.432732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.432732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.780095 (E_RNA) where: Base-Base interactions energy: -314.708 where: short stacking energy: -138.288 Base-Backbone interact. energy: 1.281 local terms energy: -198.352522 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -406.480132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.480132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.580673 (E_RNA) where: Base-Base interactions energy: -248.340 where: short stacking energy: -122.164 Base-Backbone interact. energy: -0.462 local terms energy: -158.778242 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -435.435875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.435875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.645927 (E_RNA) where: Base-Base interactions energy: -264.758 where: short stacking energy: -117.351 Base-Backbone interact. energy: 4.137 local terms energy: -175.024623 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -382.256755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.256755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.992206 (E_RNA) where: Base-Base interactions energy: -223.249 where: short stacking energy: -107.891 Base-Backbone interact. energy: -1.651 local terms energy: -158.091886 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -796.450917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.450917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.871565 (E_RNA) where: Base-Base interactions energy: -551.536 where: short stacking energy: -236.277 Base-Backbone interact. energy: -1.737 local terms energy: -244.598697 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -770.677902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.677902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.580461 (E_RNA) where: Base-Base interactions energy: -523.816 where: short stacking energy: -205.138 Base-Backbone interact. energy: -1.874 local terms energy: -245.890795 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -58.956 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: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -687.187597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.187597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.603735 (E_RNA) where: Base-Base interactions energy: -448.895 where: short stacking energy: -194.522 Base-Backbone interact. energy: -1.383 local terms energy: -238.326277 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 1.416 (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: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -705.295205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.295205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.444257 (E_RNA) where: Base-Base interactions energy: -481.630 where: short stacking energy: -186.963 Base-Backbone interact. energy: -2.636 local terms energy: -221.177694 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -44.320 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: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -615.743895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.743895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.143347 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -182.645 Base-Backbone interact. energy: -1.641 local terms energy: -209.610334 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -49.000 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -514.005571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.005571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.613618 (E_RNA) where: Base-Base interactions energy: -316.643 where: short stacking energy: -137.051 Base-Backbone interact. energy: -0.441 local terms energy: -198.529543 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -511.852897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.852897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.164869 (E_RNA) where: Base-Base interactions energy: -311.516 where: short stacking energy: -147.392 Base-Backbone interact. energy: -1.105 local terms energy: -199.543646 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -435.653149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.653149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.441793 (E_RNA) where: Base-Base interactions energy: -260.865 where: short stacking energy: -113.554 Base-Backbone interact. energy: -0.478 local terms energy: -175.098843 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -393.661814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.661814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.159234 (E_RNA) where: Base-Base interactions energy: -242.696 where: short stacking energy: -112.640 Base-Backbone interact. energy: 1.209 local terms energy: -152.672030 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -344.025897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.025897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.997241 (E_RNA) where: Base-Base interactions energy: -195.455 where: short stacking energy: -96.867 Base-Backbone interact. energy: 4.858 local terms energy: -154.400973 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -811.945018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.945018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.645554 (E_RNA) where: Base-Base interactions energy: -547.242 where: short stacking energy: -220.826 Base-Backbone interact. energy: -0.441 local terms energy: -264.962583 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -61.808 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -763.001911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.001911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.021908 (E_RNA) where: Base-Base interactions energy: -523.372 where: short stacking energy: -213.628 Base-Backbone interact. energy: -1.520 local terms energy: -238.129512 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -62.198 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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -706.446319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.446319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.085673 (E_RNA) where: Base-Base interactions energy: -479.960 where: short stacking energy: -206.599 Base-Backbone interact. energy: 4.301 local terms energy: -231.426507 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -684.279276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.279276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.917220 (E_RNA) where: Base-Base interactions energy: -458.187 where: short stacking energy: -176.193 Base-Backbone interact. energy: -1.442 local terms energy: -225.288121 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -612.905456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.905456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.100458 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -173.143 Base-Backbone interact. energy: -1.832 local terms energy: -205.591040 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -495.395855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.395855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.054093 (E_RNA) where: Base-Base interactions energy: -303.823 where: short stacking energy: -134.288 Base-Backbone interact. energy: 3.512 local terms energy: -195.743272 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -30.251 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -520.978507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.978507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.463372 (E_RNA) where: Base-Base interactions energy: -320.191 where: short stacking energy: -145.902 Base-Backbone interact. energy: -3.912 local terms energy: -197.360032 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -392.976216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.976216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.086563 (E_RNA) where: Base-Base interactions energy: -219.765 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.521 local terms energy: -172.800709 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -20.066 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: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -429.029365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.029365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.498591 (E_RNA) where: Base-Base interactions energy: -253.671 where: short stacking energy: -108.377 Base-Backbone interact. energy: -0.727 local terms energy: -175.100632 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -14.514 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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -323.294626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.294626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.040668 (E_RNA) where: Base-Base interactions energy: -187.295 where: short stacking energy: -87.757 Base-Backbone interact. energy: -1.491 local terms energy: -135.254487 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -802.661653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.661653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.205770 (E_RNA) where: Base-Base interactions energy: -562.907 where: short stacking energy: -234.708 Base-Backbone interact. energy: -0.214 local terms energy: -240.083962 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -63.416 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -778.027596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.027596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.259697 (E_RNA) where: Base-Base interactions energy: -513.946 where: short stacking energy: -219.997 Base-Backbone interact. energy: -1.061 local terms energy: -263.252810 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -70.453 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -706.936898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.936898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.653036 (E_RNA) where: Base-Base interactions energy: -481.803 where: short stacking energy: -201.327 Base-Backbone interact. energy: -1.418 local terms energy: -224.431902 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -55.785 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: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -695.503103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.503103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.888344 (E_RNA) where: Base-Base interactions energy: -475.536 where: short stacking energy: -194.672 Base-Backbone interact. energy: -0.259 local terms energy: -220.093931 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -616.467851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.467851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.867024 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -179.680 Base-Backbone interact. energy: -0.442 local terms energy: -228.026672 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -49.466 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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -532.746840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.746840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.789770 (E_RNA) where: Base-Base interactions energy: -345.960 where: short stacking energy: -156.699 Base-Backbone interact. energy: 0.158 local terms energy: -186.987537 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -27.331 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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -516.310122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.310122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.701308 (E_RNA) where: Base-Base interactions energy: -314.418 where: short stacking energy: -145.556 Base-Backbone interact. energy: 6.488 local terms energy: -208.771459 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -47.198 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -432.377201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.377201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.993299 (E_RNA) where: Base-Base interactions energy: -262.783 where: short stacking energy: -111.573 Base-Backbone interact. energy: -0.872 local terms energy: -169.337998 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -23.533 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: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -428.305439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.305439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.571089 (E_RNA) where: Base-Base interactions energy: -238.746 where: short stacking energy: -108.043 Base-Backbone interact. energy: 0.343 local terms energy: -191.167497 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 1.266 (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: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -346.501453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.501453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.888652 (E_RNA) where: Base-Base interactions energy: -190.124 where: short stacking energy: -81.193 Base-Backbone interact. energy: -0.489 local terms energy: -159.275581 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -786.102502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.102502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.822654 (E_RNA) where: Base-Base interactions energy: -551.559 where: short stacking energy: -211.000 Base-Backbone interact. energy: 0.586 local terms energy: -235.849690 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -766.668133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.668133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.847174 (E_RNA) where: Base-Base interactions energy: -517.005 where: short stacking energy: -217.652 Base-Backbone interact. energy: -1.647 local terms energy: -248.195644 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -69.707 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -717.903992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.903992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.710139 (E_RNA) where: Base-Base interactions energy: -473.160 where: short stacking energy: -205.063 Base-Backbone interact. energy: -0.632 local terms energy: -244.918743 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -53.499 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: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -696.193149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.193149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.636834 (E_RNA) where: Base-Base interactions energy: -464.479 where: short stacking energy: -204.864 Base-Backbone interact. energy: 1.796 local terms energy: -233.953156 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -48.149 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -591.156896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.880643 (E_RNA) where: Base-Base interactions energy: -362.313 where: short stacking energy: -158.831 Base-Backbone interact. energy: -2.351 local terms energy: -227.216868 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -552.851715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.851715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313771 (E_RNA) where: Base-Base interactions energy: -342.243 where: short stacking energy: -173.173 Base-Backbone interact. energy: 0.764 local terms energy: -211.834788 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -520.992396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.992396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.380938 (E_RNA) where: Base-Base interactions energy: -344.229 where: short stacking energy: -143.926 Base-Backbone interact. energy: 1.393 local terms energy: -178.545595 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -452.767155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.767155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.980590 (E_RNA) where: Base-Base interactions energy: -297.464 where: short stacking energy: -130.646 Base-Backbone interact. energy: 0.630 local terms energy: -156.146459 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -414.420654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.420654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.712469 (E_RNA) where: Base-Base interactions energy: -244.040 where: short stacking energy: -123.623 Base-Backbone interact. energy: 1.301 local terms energy: -171.973242 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -24.987 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: 95 Temperature: 1.350000 Total energy: -309.829295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.829295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.083473 (E_RNA) where: Base-Base interactions energy: -173.079 where: short stacking energy: -78.389 Base-Backbone interact. energy: 2.250 local terms energy: -141.254623 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -773.912795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.912795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.073310 (E_RNA) where: Base-Base interactions energy: -514.529 where: short stacking energy: -226.005 Base-Backbone interact. energy: 0.186 local terms energy: -259.729533 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -67.446 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: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -773.583268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.583268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.596152 (E_RNA) where: Base-Base interactions energy: -535.649 where: short stacking energy: -217.862 Base-Backbone interact. energy: -0.806 local terms energy: -238.140642 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -706.282011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.282011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.531823 (E_RNA) where: Base-Base interactions energy: -464.030 where: short stacking energy: -191.659 Base-Backbone interact. energy: -0.351 local terms energy: -242.150005 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -51.700 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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -665.634386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.634386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.481304 (E_RNA) where: Base-Base interactions energy: -455.374 where: short stacking energy: -188.831 Base-Backbone interact. energy: 0.184 local terms energy: -211.291541 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -52.772 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -555.677176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.677176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.046771 (E_RNA) where: Base-Base interactions energy: -358.027 where: short stacking energy: -152.958 Base-Backbone interact. energy: -1.825 local terms energy: -196.194341 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -40.762 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: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -522.874365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.874365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.556247 (E_RNA) where: Base-Base interactions energy: -326.475 where: short stacking energy: -154.088 Base-Backbone interact. energy: -1.601 local terms energy: -195.480256 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -457.505263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.505263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.617057 (E_RNA) where: Base-Base interactions energy: -273.054 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.549 local terms energy: -184.013849 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -26.081 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -474.228432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.228432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.793662 (E_RNA) where: Base-Base interactions energy: -282.960 where: short stacking energy: -132.953 Base-Backbone interact. energy: 0.185 local terms energy: -192.018998 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -23.772 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -381.471829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.471829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.932264 (E_RNA) where: Base-Base interactions energy: -225.736 where: short stacking energy: -106.826 Base-Backbone interact. energy: -0.526 local terms energy: -155.669973 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -18.181 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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -325.884147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.884147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.387735 (E_RNA) where: Base-Base interactions energy: -173.328 where: short stacking energy: -92.161 Base-Backbone interact. energy: -1.219 local terms energy: -154.840383 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -795.890803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.890803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.201411 (E_RNA) where: Base-Base interactions energy: -541.775 where: short stacking energy: -232.832 Base-Backbone interact. energy: -0.546 local terms energy: -253.879565 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -67.810 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -787.028619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.028619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.471389 (E_RNA) where: Base-Base interactions energy: -530.400 where: short stacking energy: -237.064 Base-Backbone interact. energy: -1.145 local terms energy: -255.925777 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -687.311440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.311440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.504290 (E_RNA) where: Base-Base interactions energy: -450.192 where: short stacking energy: -195.085 Base-Backbone interact. energy: -1.204 local terms energy: -236.108578 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -654.168868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.168868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.464850 (E_RNA) where: Base-Base interactions energy: -452.526 where: short stacking energy: -189.588 Base-Backbone interact. energy: -1.373 local terms energy: -200.565994 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -58.283 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -564.709439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.709439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.033639 (E_RNA) where: Base-Base interactions energy: -357.033 where: short stacking energy: -157.369 Base-Backbone interact. energy: 0.596 local terms energy: -208.596404 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -42.422 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: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -489.767373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.767373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.999844 (E_RNA) where: Base-Base interactions energy: -290.799 where: short stacking energy: -143.451 Base-Backbone interact. energy: -1.460 local terms energy: -197.740854 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -34.007 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: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -517.886863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.886863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.582434 (E_RNA) where: Base-Base interactions energy: -342.274 where: short stacking energy: -160.824 Base-Backbone interact. energy: 0.204 local terms energy: -176.513226 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -474.888477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.888477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.084851 (E_RNA) where: Base-Base interactions energy: -286.957 where: short stacking energy: -132.275 Base-Backbone interact. energy: -0.949 local terms energy: -188.178405 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -374.118235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.118235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.603481 (E_RNA) where: Base-Base interactions energy: -210.554 where: short stacking energy: -96.370 Base-Backbone interact. energy: 4.609 local terms energy: -168.657988 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -8.586 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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -322.096543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.096543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.342537 (E_RNA) where: Base-Base interactions energy: -197.835 where: short stacking energy: -91.406 Base-Backbone interact. energy: 1.171 local terms energy: -125.678532 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -1.153 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -784.269229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.269229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.732658 (E_RNA) where: Base-Base interactions energy: -544.247 where: short stacking energy: -216.035 Base-Backbone interact. energy: -1.267 local terms energy: -239.218579 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -57.199 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -804.234607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.234607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.552986 (E_RNA) where: Base-Base interactions energy: -553.268 where: short stacking energy: -223.036 Base-Backbone interact. energy: -0.404 local terms energy: -250.880838 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -63.977 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: 98 Temperature: 1.000000 Total energy: -699.795398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.795398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.838178 (E_RNA) where: Base-Base interactions energy: -469.238 where: short stacking energy: -193.128 Base-Backbone interact. energy: 1.913 local terms energy: -232.512963 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -48.642 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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -685.014208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.014208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.739831 (E_RNA) where: Base-Base interactions energy: -470.329 where: short stacking energy: -187.350 Base-Backbone interact. energy: 0.814 local terms energy: -216.225083 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -598.751056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.751056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.647481 (E_RNA) where: Base-Base interactions energy: -377.666 where: short stacking energy: -173.488 Base-Backbone interact. energy: 0.034 local terms energy: -222.015489 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -488.974740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.974740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.827825 (E_RNA) where: Base-Base interactions energy: -300.089 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.353 local terms energy: -189.385872 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -39.319 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -487.798696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.798696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.123370 (E_RNA) where: Base-Base interactions energy: -292.038 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.309 local terms energy: -196.777105 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -449.284697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.284697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.853421 (E_RNA) where: Base-Base interactions energy: -274.215 where: short stacking energy: -122.738 Base-Backbone interact. energy: 0.184 local terms energy: -175.822522 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -22.003 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: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -369.021612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.021612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.383512 (E_RNA) where: Base-Base interactions energy: -192.202 where: short stacking energy: -94.947 Base-Backbone interact. energy: -0.744 local terms energy: -176.436764 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -347.250033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.250033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.824585 (E_RNA) where: Base-Base interactions energy: -202.647 where: short stacking energy: -88.362 Base-Backbone interact. energy: 0.545 local terms energy: -145.722129 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -9.878 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: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -782.987457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.987457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.967799 (E_RNA) where: Base-Base interactions energy: -534.661 where: short stacking energy: -197.949 Base-Backbone interact. energy: -0.929 local terms energy: -248.377771 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -59.399 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -793.712137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.712137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.085943 (E_RNA) where: Base-Base interactions energy: -548.503 where: short stacking energy: -229.517 Base-Backbone interact. energy: -0.574 local terms energy: -245.008848 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -65.615 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: 99 Temperature: 1.000000 Total energy: -712.125070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.125070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.632454 (E_RNA) where: Base-Base interactions energy: -489.601 where: short stacking energy: -192.005 Base-Backbone interact. energy: 0.571 local terms energy: -223.601822 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -708.171020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.171020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.375437 (E_RNA) where: Base-Base interactions energy: -478.295 where: short stacking energy: -197.603 Base-Backbone interact. energy: -0.768 local terms energy: -229.313091 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -51.468 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: 99 Temperature: 1.100000 Total energy: -568.860708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.860708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099899 (E_RNA) where: Base-Base interactions energy: -362.047 where: short stacking energy: -163.303 Base-Backbone interact. energy: -1.898 local terms energy: -205.155130 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -40.426 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: 99 Temperature: 1.150000 Total energy: -529.095965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.095965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.773663 (E_RNA) where: Base-Base interactions energy: -332.130 where: short stacking energy: -150.147 Base-Backbone interact. energy: 4.215 local terms energy: -202.858944 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -490.110579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.110579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.492137 (E_RNA) where: Base-Base interactions energy: -297.546 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.256 local terms energy: -192.690124 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -37.545 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -404.901667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.901667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.167293 (E_RNA) where: Base-Base interactions energy: -230.043 where: short stacking energy: -93.274 Base-Backbone interact. energy: -0.833 local terms energy: -174.291187 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -454.112358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.112358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.229874 (E_RNA) where: Base-Base interactions energy: -263.357 where: short stacking energy: -120.118 Base-Backbone interact. energy: -0.632 local terms energy: -190.241340 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -32.147 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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -356.643798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.643798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.721626 (E_RNA) where: Base-Base interactions energy: -220.525 where: short stacking energy: -96.747 Base-Backbone interact. energy: -0.694 local terms energy: -135.502308 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -2.216 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: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -790.200207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.200207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.756082 (E_RNA) where: Base-Base interactions energy: -537.401 where: short stacking energy: -216.836 Base-Backbone interact. energy: -2.609 local terms energy: -250.745929 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -800.585460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.585460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.973175 (E_RNA) where: Base-Base interactions energy: -545.090 where: short stacking energy: -215.224 Base-Backbone interact. energy: -0.807 local terms energy: -255.075602 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -72.617 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -714.497287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.497287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.803186 (E_RNA) where: Base-Base interactions energy: -490.305 where: short stacking energy: -197.527 Base-Backbone interact. energy: -0.314 local terms energy: -224.184328 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -51.945 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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -652.050013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.050013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.249924 (E_RNA) where: Base-Base interactions energy: -439.328 where: short stacking energy: -191.450 Base-Backbone interact. energy: -1.516 local terms energy: -211.405521 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -45.825 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -573.957620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.382888 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.523 local terms energy: -211.111250 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -37.460 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: 100 Temperature: 1.150000 Total energy: -546.355423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.539239 (E_RNA) where: Base-Base interactions energy: -344.503 where: short stacking energy: -148.399 Base-Backbone interact. energy: -1.115 local terms energy: -200.920621 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -31.364 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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -497.398767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.398767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.720182 (E_RNA) where: Base-Base interactions energy: -311.536 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.594 local terms energy: -185.590159 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -422.108082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.108082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.414771 (E_RNA) where: Base-Base interactions energy: -232.579 where: short stacking energy: -114.493 Base-Backbone interact. energy: 0.488 local terms energy: -190.323973 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -31.649 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -372.814301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.814301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.006178 (E_RNA) where: Base-Base interactions energy: -242.049 where: short stacking energy: -98.542 Base-Backbone interact. energy: 0.136 local terms energy: -131.092687 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -5.643 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -377.960641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.960641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.143443 (E_RNA) where: Base-Base interactions energy: -217.685 where: short stacking energy: -103.347 Base-Backbone interact. energy: -0.236 local terms energy: -162.221712 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 2.183 (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: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -787.258110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.258110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.672734 (E_RNA) where: Base-Base interactions energy: -533.986 where: short stacking energy: -198.162 Base-Backbone interact. energy: 0.049 local terms energy: -253.735651 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -58.221 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: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -805.696372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.696372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.001242 (E_RNA) where: Base-Base interactions energy: -561.862 where: short stacking energy: -217.494 Base-Backbone interact. energy: -0.800 local terms energy: -243.338809 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -703.084427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.084427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.503290 (E_RNA) where: Base-Base interactions energy: -469.043 where: short stacking energy: -185.812 Base-Backbone interact. energy: -1.688 local terms energy: -232.771910 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -55.357 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -663.646512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.646512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.009103 (E_RNA) where: Base-Base interactions energy: -450.276 where: short stacking energy: -181.509 Base-Backbone interact. energy: -1.142 local terms energy: -212.590907 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -571.118598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.118598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275450 (E_RNA) where: Base-Base interactions energy: -363.854 where: short stacking energy: -159.973 Base-Backbone interact. energy: 0.803 local terms energy: -208.224320 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -35.676 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -528.730355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.730355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.355485 (E_RNA) where: Base-Base interactions energy: -349.792 where: short stacking energy: -149.356 Base-Backbone interact. energy: 0.547 local terms energy: -180.110757 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -471.927826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.927826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.246218 (E_RNA) where: Base-Base interactions energy: -293.577 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.051 local terms energy: -178.618929 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -21.553 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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -423.843495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.843495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.824737 (E_RNA) where: Base-Base interactions energy: -242.284 where: short stacking energy: -114.546 Base-Backbone interact. energy: 2.418 local terms energy: -184.958212 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -26.689 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -355.515256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.515256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.351293 (E_RNA) where: Base-Base interactions energy: -191.717 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.998 local terms energy: -166.635895 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 3.836 (S_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: -354.311582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.311582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.901195 (E_RNA) where: Base-Base interactions energy: -194.923 where: short stacking energy: -79.880 Base-Backbone interact. energy: -0.396 local terms energy: -159.582086 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -815.263674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.263674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.512106 (E_RNA) where: Base-Base interactions energy: -559.541 where: short stacking energy: -224.904 Base-Backbone interact. energy: -3.698 local terms energy: -252.272598 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -767.019217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.019217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.269121 (E_RNA) where: Base-Base interactions energy: -524.118 where: short stacking energy: -203.544 Base-Backbone interact. energy: -1.436 local terms energy: -241.714359 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -55.812 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: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -718.759117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.759117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.205999 (E_RNA) where: Base-Base interactions energy: -488.079 where: short stacking energy: -195.795 Base-Backbone interact. energy: -0.677 local terms energy: -230.450334 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -689.832669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.832669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.992880 (E_RNA) where: Base-Base interactions energy: -482.702 where: short stacking energy: -188.465 Base-Backbone interact. energy: 1.704 local terms energy: -208.994611 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -42.271 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -584.316360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.316360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.510052 (E_RNA) where: Base-Base interactions energy: -387.357 where: short stacking energy: -167.464 Base-Backbone interact. energy: 1.510 local terms energy: -198.663277 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -537.859355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.859355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.243521 (E_RNA) where: Base-Base interactions energy: -341.088 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.926 local terms energy: -196.229006 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -460.415033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.415033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.928875 (E_RNA) where: Base-Base interactions energy: -283.669 where: short stacking energy: -131.387 Base-Backbone interact. energy: -1.040 local terms energy: -176.219562 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -26.844 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: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -389.837987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.837987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.417779 (E_RNA) where: Base-Base interactions energy: -221.371 where: short stacking energy: -114.072 Base-Backbone interact. energy: 0.857 local terms energy: -169.903960 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -378.997041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.997041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.129839 (E_RNA) where: Base-Base interactions energy: -232.930 where: short stacking energy: -108.009 Base-Backbone interact. energy: 1.278 local terms energy: -147.478027 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -14.666 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: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -340.845199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.845199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.106509 (E_RNA) where: Base-Base interactions energy: -194.832 where: short stacking energy: -91.442 Base-Backbone interact. energy: 2.761 local terms energy: -149.036198 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -6.074 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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -814.929502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.929502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.057242 (E_RNA) where: Base-Base interactions energy: -559.388 where: short stacking energy: -217.796 Base-Backbone interact. energy: -1.367 local terms energy: -254.302541 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -65.475 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: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -765.414419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.414419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.844236 (E_RNA) where: Base-Base interactions energy: -530.891 where: short stacking energy: -207.266 Base-Backbone interact. energy: 1.962 local terms energy: -236.915178 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -56.847 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -739.433576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.433576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.539727 (E_RNA) where: Base-Base interactions energy: -497.749 where: short stacking energy: -222.203 Base-Backbone interact. energy: -0.691 local terms energy: -241.099368 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -59.868 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -683.404981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.404981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.661940 (E_RNA) where: Base-Base interactions energy: -457.456 where: short stacking energy: -182.221 Base-Backbone interact. energy: -0.974 local terms energy: -225.232608 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -593.091535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.091535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.296673 (E_RNA) where: Base-Base interactions energy: -391.806 where: short stacking energy: -173.008 Base-Backbone interact. energy: 1.882 local terms energy: -203.372906 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -565.554989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.554989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.732609 (E_RNA) where: Base-Base interactions energy: -348.503 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.771 local terms energy: -216.458152 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -40.864 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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -410.994107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.994107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.754490 (E_RNA) where: Base-Base interactions energy: -250.715 where: short stacking energy: -101.420 Base-Backbone interact. energy: -1.081 local terms energy: -159.959021 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -20.045 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -400.712574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.712574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.076021 (E_RNA) where: Base-Base interactions energy: -220.112 where: short stacking energy: -110.029 Base-Backbone interact. energy: -1.732 local terms energy: -179.232702 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -404.018413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.018413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.220766 (E_RNA) where: Base-Base interactions energy: -241.932 where: short stacking energy: -112.834 Base-Backbone interact. energy: 0.637 local terms energy: -162.925113 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -20.004 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -342.242916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.242916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.509329 (E_RNA) where: Base-Base interactions energy: -175.363 where: short stacking energy: -81.666 Base-Backbone interact. energy: -0.814 local terms energy: -167.331460 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 1.266 (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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -807.639695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.639695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.177121 (E_RNA) where: Base-Base interactions energy: -553.224 where: short stacking energy: -232.401 Base-Backbone interact. energy: -1.400 local terms energy: -253.552470 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -70.616 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -757.291974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.291974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.573942 (E_RNA) where: Base-Base interactions energy: -522.067 where: short stacking energy: -208.770 Base-Backbone interact. energy: -1.543 local terms energy: -233.964317 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -55.875 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: 104 Temperature: 1.000000 Total energy: -696.877361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.877361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.983817 (E_RNA) where: Base-Base interactions energy: -477.213 where: short stacking energy: -193.418 Base-Backbone interact. energy: -0.752 local terms energy: -219.018534 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -45.254 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: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -688.817566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.817566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.074982 (E_RNA) where: Base-Base interactions energy: -467.084 where: short stacking energy: -185.523 Base-Backbone interact. energy: 0.665 local terms energy: -222.656676 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -605.060902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.060902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141526 (E_RNA) where: Base-Base interactions energy: -397.456 where: short stacking energy: -192.836 Base-Backbone interact. energy: -1.434 local terms energy: -206.252228 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -49.567 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -533.483565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.483565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.014705 (E_RNA) where: Base-Base interactions energy: -328.826 where: short stacking energy: -142.739 Base-Backbone interact. energy: -0.350 local terms energy: -204.839407 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -449.204561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.204561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.929647 (E_RNA) where: Base-Base interactions energy: -273.363 where: short stacking energy: -119.524 Base-Backbone interact. energy: 0.778 local terms energy: -177.344449 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -384.001935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.001935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.300393 (E_RNA) where: Base-Base interactions energy: -218.552 where: short stacking energy: -122.245 Base-Backbone interact. energy: -1.377 local terms energy: -164.371057 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -396.955258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.955258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.419698 (E_RNA) where: Base-Base interactions energy: -227.753 where: short stacking energy: -105.391 Base-Backbone interact. energy: -0.267 local terms energy: -169.399550 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -18.141 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: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -334.110669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.110669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.463201 (E_RNA) where: Base-Base interactions energy: -191.061 where: short stacking energy: -88.764 Base-Backbone interact. energy: 0.372 local terms energy: -143.773988 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -811.031664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.031664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.282268 (E_RNA) where: Base-Base interactions energy: -562.117 where: short stacking energy: -225.898 Base-Backbone interact. energy: 1.849 local terms energy: -251.013905 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -746.912839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.912839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.393898 (E_RNA) where: Base-Base interactions energy: -501.235 where: short stacking energy: -191.687 Base-Backbone interact. energy: -0.046 local terms energy: -246.113585 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -57.573 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: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -687.586276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.586276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.751960 (E_RNA) where: Base-Base interactions energy: -461.730 where: short stacking energy: -180.411 Base-Backbone interact. energy: -1.414 local terms energy: -224.608566 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -643.665116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.665116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.898018 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -173.282 Base-Backbone interact. energy: 0.716 local terms energy: -213.644391 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -593.246260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.503565 (E_RNA) where: Base-Base interactions energy: -384.199 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.729 local terms energy: -208.576320 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -43.579 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -536.568865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.568865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.617312 (E_RNA) where: Base-Base interactions energy: -345.865 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.547 local terms energy: -190.205039 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -34.956 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -444.597375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.597375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.840198 (E_RNA) where: Base-Base interactions energy: -257.668 where: short stacking energy: -126.388 Base-Backbone interact. energy: -0.602 local terms energy: -186.570141 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -22.240 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -411.496351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.496351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.034274 (E_RNA) where: Base-Base interactions energy: -233.147 where: short stacking energy: -120.230 Base-Backbone interact. energy: -0.424 local terms energy: -178.462875 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -384.428367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.428367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.790437 (E_RNA) where: Base-Base interactions energy: -221.426 where: short stacking energy: -108.288 Base-Backbone interact. energy: -1.798 local terms energy: -161.565628 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -350.307199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.307199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.467524 (E_RNA) where: Base-Base interactions energy: -205.722 where: short stacking energy: -101.857 Base-Backbone interact. energy: -1.235 local terms energy: -143.510688 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -16.177 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: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -807.778506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.778506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.887561 (E_RNA) where: Base-Base interactions energy: -566.730 where: short stacking energy: -234.781 Base-Backbone interact. energy: -0.925 local terms energy: -240.232992 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -68.180 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -770.178228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.178228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.957047 (E_RNA) where: Base-Base interactions energy: -515.354 where: short stacking energy: -203.106 Base-Backbone interact. energy: -2.595 local terms energy: -253.007482 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -52.053 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: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -694.693701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.693701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.300007 (E_RNA) where: Base-Base interactions energy: -474.235 where: short stacking energy: -201.176 Base-Backbone interact. energy: -0.994 local terms energy: -220.071287 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -684.195747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.195747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.283161 (E_RNA) where: Base-Base interactions energy: -448.509 where: short stacking energy: -198.959 Base-Backbone interact. energy: -0.741 local terms energy: -235.033002 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -599.819693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.819693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.064228 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -175.099 Base-Backbone interact. energy: -2.048 local terms energy: -202.101032 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.102 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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -527.321164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.321164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.942010 (E_RNA) where: Base-Base interactions energy: -327.928 where: short stacking energy: -146.772 Base-Backbone interact. energy: 0.591 local terms energy: -200.604785 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -467.783538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.783538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.338674 (E_RNA) where: Base-Base interactions energy: -283.234 where: short stacking energy: -138.161 Base-Backbone interact. energy: 1.113 local terms energy: -186.217427 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -431.515213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.515213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.987875 (E_RNA) where: Base-Base interactions energy: -244.525 where: short stacking energy: -125.266 Base-Backbone interact. energy: -1.066 local terms energy: -186.397494 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -20.760 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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -395.595625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.595625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.648564 (E_RNA) where: Base-Base interactions energy: -243.376 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.673 local terms energy: -152.598875 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -370.593435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.593435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.336977 (E_RNA) where: Base-Base interactions energy: -208.404 where: short stacking energy: -101.206 Base-Backbone interact. energy: -0.885 local terms energy: -162.048335 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -814.828601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.828601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.263071 (E_RNA) where: Base-Base interactions energy: -560.503 where: short stacking energy: -229.458 Base-Backbone interact. energy: 1.806 local terms energy: -256.566558 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -67.736 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -757.941599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.941599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.458875 (E_RNA) where: Base-Base interactions energy: -531.130 where: short stacking energy: -212.829 Base-Backbone interact. energy: 0.159 local terms energy: -227.487868 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -56.507 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -685.335090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.335090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.440437 (E_RNA) where: Base-Base interactions energy: -461.954 where: short stacking energy: -193.970 Base-Backbone interact. energy: -1.003 local terms energy: -222.483119 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -674.543703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.543703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.072847 (E_RNA) where: Base-Base interactions energy: -458.924 where: short stacking energy: -184.316 Base-Backbone interact. energy: -1.421 local terms energy: -214.727702 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -603.290600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.290600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.320531 (E_RNA) where: Base-Base interactions energy: -384.257 where: short stacking energy: -185.275 Base-Backbone interact. energy: -0.574 local terms energy: -219.489877 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -542.315965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.315965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.454751 (E_RNA) where: Base-Base interactions energy: -352.185 where: short stacking energy: -147.886 Base-Backbone interact. energy: 1.781 local terms energy: -192.050740 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -40.017 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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -459.026647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.026647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.180391 (E_RNA) where: Base-Base interactions energy: -276.849 where: short stacking energy: -139.474 Base-Backbone interact. energy: -3.618 local terms energy: -178.712630 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -37.710 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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -441.429230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.429230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.536386 (E_RNA) where: Base-Base interactions energy: -252.067 where: short stacking energy: -117.965 Base-Backbone interact. energy: 2.145 local terms energy: -191.614798 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -18.569 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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -393.111633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.111633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.474572 (E_RNA) where: Base-Base interactions energy: -228.944 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.552 local terms energy: -163.977659 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -345.840191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.840191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.130856 (E_RNA) where: Base-Base interactions energy: -199.761 where: short stacking energy: -96.665 Base-Backbone interact. energy: 0.403 local terms energy: -146.772876 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -10.336 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -808.415207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.415207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.725521 (E_RNA) where: Base-Base interactions energy: -548.800 where: short stacking energy: -225.468 Base-Backbone interact. energy: -1.006 local terms energy: -258.919049 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -66.913 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: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -757.448705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.448705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.331319 (E_RNA) where: Base-Base interactions energy: -515.768 where: short stacking energy: -201.665 Base-Backbone interact. energy: 0.378 local terms energy: -242.940339 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -56.009 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -693.321060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.321060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.560725 (E_RNA) where: Base-Base interactions energy: -479.503 where: short stacking energy: -188.441 Base-Backbone interact. energy: -1.164 local terms energy: -212.893557 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -48.187 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: 108 Temperature: 1.050000 Total energy: -702.109968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.109968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.254653 (E_RNA) where: Base-Base interactions energy: -490.684 where: short stacking energy: -201.358 Base-Backbone interact. energy: 1.216 local terms energy: -212.786379 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -49.671 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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -543.015624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.015624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.288674 (E_RNA) where: Base-Base interactions energy: -347.813 where: short stacking energy: -155.926 Base-Backbone interact. energy: 1.125 local terms energy: -196.601215 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -37.024 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -577.009656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.009656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.362974 (E_RNA) where: Base-Base interactions energy: -359.216 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.096 local terms energy: -218.051611 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -36.258 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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -456.935661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.935661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.272097 (E_RNA) where: Base-Base interactions energy: -263.699 where: short stacking energy: -125.279 Base-Backbone interact. energy: -0.485 local terms energy: -193.087906 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -453.805480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.805480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.381977 (E_RNA) where: Base-Base interactions energy: -291.223 where: short stacking energy: -120.135 Base-Backbone interact. energy: -1.354 local terms energy: -161.804168 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -384.810772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.810772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.529077 (E_RNA) where: Base-Base interactions energy: -218.138 where: short stacking energy: -84.378 Base-Backbone interact. energy: 2.150 local terms energy: -169.541121 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -14.778 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -371.870609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.870609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.144069 (E_RNA) where: Base-Base interactions energy: -214.585 where: short stacking energy: -90.491 Base-Backbone interact. energy: 2.575 local terms energy: -160.134514 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -18.254 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: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -809.785358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.785358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.966578 (E_RNA) where: Base-Base interactions energy: -544.144 where: short stacking energy: -214.334 Base-Backbone interact. energy: -0.978 local terms energy: -264.844652 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -770.286997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.286997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.508169 (E_RNA) where: Base-Base interactions energy: -539.767 where: short stacking energy: -218.744 Base-Backbone interact. energy: 0.078 local terms energy: -230.818533 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -61.295 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -697.747753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.747753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.446952 (E_RNA) where: Base-Base interactions energy: -483.694 where: short stacking energy: -202.708 Base-Backbone interact. energy: -0.770 local terms energy: -213.982800 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -55.515 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -692.270897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.270897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.732654 (E_RNA) where: Base-Base interactions energy: -465.151 where: short stacking energy: -191.843 Base-Backbone interact. energy: 0.069 local terms energy: -227.651271 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -542.150172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.150172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.935119 (E_RNA) where: Base-Base interactions energy: -334.676 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.712 local terms energy: -207.547571 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -530.986367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.986367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.249677 (E_RNA) where: Base-Base interactions energy: -334.397 where: short stacking energy: -142.821 Base-Backbone interact. energy: -1.256 local terms energy: -195.596702 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -37.652 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -466.349272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.349272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.889079 (E_RNA) where: Base-Base interactions energy: -295.230 where: short stacking energy: -136.827 Base-Backbone interact. energy: 1.313 local terms energy: -172.972498 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -449.896966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.896966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.387164 (E_RNA) where: Base-Base interactions energy: -268.326 where: short stacking energy: -115.304 Base-Backbone interact. energy: -0.898 local terms energy: -181.163297 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -20.472 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -389.447083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.447083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.666021 (E_RNA) where: Base-Base interactions energy: -214.736 where: short stacking energy: -94.614 Base-Backbone interact. energy: -0.430 local terms energy: -174.500531 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -13.399 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: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -431.873336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.873336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.958380 (E_RNA) where: Base-Base interactions energy: -271.412 where: short stacking energy: -118.435 Base-Backbone interact. energy: -1.283 local terms energy: -159.263785 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -25.914 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: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -777.092890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.092890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.692809 (E_RNA) where: Base-Base interactions energy: -523.876 where: short stacking energy: -219.251 Base-Backbone interact. energy: -0.857 local terms energy: -252.958914 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -59.184 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: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -793.029895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.029895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.982967 (E_RNA) where: Base-Base interactions energy: -544.472 where: short stacking energy: -220.618 Base-Backbone interact. energy: -0.299 local terms energy: -249.212196 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -68.959 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -711.834409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.834409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.361124 (E_RNA) where: Base-Base interactions energy: -481.785 where: short stacking energy: -193.089 Base-Backbone interact. energy: -1.386 local terms energy: -229.190500 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -708.210102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.210102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.111890 (E_RNA) where: Base-Base interactions energy: -496.985 where: short stacking energy: -205.417 Base-Backbone interact. energy: -0.850 local terms energy: -211.277348 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -566.868429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.868429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.243460 (E_RNA) where: Base-Base interactions energy: -366.024 where: short stacking energy: -150.143 Base-Backbone interact. energy: -1.423 local terms energy: -199.796279 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -30.877 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -564.416886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.416886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270149 (E_RNA) where: Base-Base interactions energy: -357.856 where: short stacking energy: -164.999 Base-Backbone interact. energy: -1.394 local terms energy: -206.020167 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -42.685 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -477.408011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.408011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.678680 (E_RNA) where: Base-Base interactions energy: -297.693 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.586 local terms energy: -179.399666 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -27.385 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: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -453.468390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.468390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.894668 (E_RNA) where: Base-Base interactions energy: -278.097 where: short stacking energy: -125.264 Base-Backbone interact. energy: 1.619 local terms energy: -177.416797 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -407.862304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.862304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.171830 (E_RNA) where: Base-Base interactions energy: -266.808 where: short stacking energy: -120.194 Base-Backbone interact. energy: -1.626 local terms energy: -139.737671 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -16.834 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -347.735142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.735142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.327762 (E_RNA) where: Base-Base interactions energy: -212.566 where: short stacking energy: -110.071 Base-Backbone interact. energy: 0.444 local terms energy: -136.205553 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -17.373 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: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -807.713898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.713898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.238069 (E_RNA) where: Base-Base interactions energy: -570.736 where: short stacking energy: -225.766 Base-Backbone interact. energy: 0.008 local terms energy: -237.510641 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -787.568685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.568685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.699092 (E_RNA) where: Base-Base interactions energy: -537.486 where: short stacking energy: -222.265 Base-Backbone interact. energy: -1.087 local terms energy: -249.126134 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -72.179 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -713.402945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.402945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.615230 (E_RNA) where: Base-Base interactions energy: -491.578 where: short stacking energy: -202.194 Base-Backbone interact. energy: -1.823 local terms energy: -220.213815 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -706.543280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.543280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.488487 (E_RNA) where: Base-Base interactions energy: -481.720 where: short stacking energy: -196.594 Base-Backbone interact. energy: -0.831 local terms energy: -224.937613 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -576.743290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.743290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.846641 (E_RNA) where: Base-Base interactions energy: -364.249 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.524 local terms energy: -212.074047 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -41.045 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: 111 Temperature: 1.150000 Total energy: -538.139633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.139633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.734350 (E_RNA) where: Base-Base interactions energy: -346.392 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.236 local terms energy: -192.106631 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -29.749 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: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -465.103161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.103161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.663031 (E_RNA) where: Base-Base interactions energy: -284.796 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.135 local terms energy: -180.731771 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -456.889281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.889281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.045906 (E_RNA) where: Base-Base interactions energy: -287.784 where: short stacking energy: -123.791 Base-Backbone interact. energy: 0.400 local terms energy: -169.662405 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -23.996 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: 111 Temperature: 1.300000 Total energy: -411.649546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.649546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.997745 (E_RNA) where: Base-Base interactions energy: -256.505 where: short stacking energy: -110.450 Base-Backbone interact. energy: -1.517 local terms energy: -153.975071 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -10.553 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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -331.569826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.569826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.992629 (E_RNA) where: Base-Base interactions energy: -185.801 where: short stacking energy: -96.779 Base-Backbone interact. energy: -1.026 local terms energy: -147.166154 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -817.864357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.864357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.688394 (E_RNA) where: Base-Base interactions energy: -556.675 where: short stacking energy: -232.781 Base-Backbone interact. energy: -1.454 local terms energy: -260.558552 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -72.717 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -774.684085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.684085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.929610 (E_RNA) where: Base-Base interactions energy: -536.630 where: short stacking energy: -210.719 Base-Backbone interact. energy: -2.398 local terms energy: -235.901289 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -58.569 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: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -704.684471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.684471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.971870 (E_RNA) where: Base-Base interactions energy: -469.241 where: short stacking energy: -179.593 Base-Backbone interact. energy: -2.696 local terms energy: -233.034880 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -50.968 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: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -694.576785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.576785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.124877 (E_RNA) where: Base-Base interactions energy: -463.379 where: short stacking energy: -190.625 Base-Backbone interact. energy: -1.401 local terms energy: -230.344539 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -557.749851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.749851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.131405 (E_RNA) where: Base-Base interactions energy: -359.770 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.323 local terms energy: -198.038665 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -45.057 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -534.966534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.966534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.247631 (E_RNA) where: Base-Base interactions energy: -346.080 where: short stacking energy: -152.514 Base-Backbone interact. energy: -1.201 local terms energy: -187.967424 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -478.923043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.923043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.483109 (E_RNA) where: Base-Base interactions energy: -294.692 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.252 local terms energy: -184.538171 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -432.583349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.583349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.124532 (E_RNA) where: Base-Base interactions energy: -253.723 where: short stacking energy: -116.703 Base-Backbone interact. energy: -1.073 local terms energy: -178.328431 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -25.233 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -408.160264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.160264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.358633 (E_RNA) where: Base-Base interactions energy: -262.083 where: short stacking energy: -108.920 Base-Backbone interact. energy: 0.749 local terms energy: -147.024067 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -340.113555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.113555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.346964 (E_RNA) where: Base-Base interactions energy: -197.090 where: short stacking energy: -87.239 Base-Backbone interact. energy: -1.056 local terms energy: -142.200990 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -4.434 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -818.947520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.947520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.005850 (E_RNA) where: Base-Base interactions energy: -560.867 where: short stacking energy: -220.923 Base-Backbone interact. energy: -1.077 local terms energy: -257.062440 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -70.787 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: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -742.171700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.171700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.619796 (E_RNA) where: Base-Base interactions energy: -503.544 where: short stacking energy: -195.906 Base-Backbone interact. energy: -0.259 local terms energy: -238.816407 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -713.204628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.204628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.645667 (E_RNA) where: Base-Base interactions energy: -488.059 where: short stacking energy: -204.366 Base-Backbone interact. energy: -0.983 local terms energy: -224.604113 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -690.907580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.907580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.267506 (E_RNA) where: Base-Base interactions energy: -469.865 where: short stacking energy: -201.794 Base-Backbone interact. energy: -0.571 local terms energy: -220.831509 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -53.028 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: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -563.298422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529900 (E_RNA) where: Base-Base interactions energy: -341.853 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.157 local terms energy: -221.520314 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -41.546 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -532.086152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.086152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.458364 (E_RNA) where: Base-Base interactions energy: -329.242 where: short stacking energy: -150.687 Base-Backbone interact. energy: -1.803 local terms energy: -205.413496 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 4.372 (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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -483.825612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.825612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.992445 (E_RNA) where: Base-Base interactions energy: -294.968 where: short stacking energy: -138.722 Base-Backbone interact. energy: -2.576 local terms energy: -186.449337 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -35.757 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -450.695951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.695951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.288255 (E_RNA) where: Base-Base interactions energy: -276.461 where: short stacking energy: -109.933 Base-Backbone interact. energy: -1.116 local terms energy: -173.711617 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -20.641 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: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -371.933781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.933781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.397954 (E_RNA) where: Base-Base interactions energy: -198.683 where: short stacking energy: -96.643 Base-Backbone interact. energy: -2.625 local terms energy: -171.089809 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -24.366 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -371.426457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.426457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.129560 (E_RNA) where: Base-Base interactions energy: -210.766 where: short stacking energy: -98.337 Base-Backbone interact. energy: 6.053 local terms energy: -167.416695 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -26.354 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -818.593979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.593979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.730518 (E_RNA) where: Base-Base interactions energy: -568.113 where: short stacking energy: -231.687 Base-Backbone interact. energy: -0.347 local terms energy: -250.271166 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -73.926 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: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -762.368586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.368586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.676172 (E_RNA) where: Base-Base interactions energy: -512.877 where: short stacking energy: -202.880 Base-Backbone interact. energy: 0.082 local terms energy: -249.881857 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -42.851 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -726.188404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.188404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.669075 (E_RNA) where: Base-Base interactions energy: -485.886 where: short stacking energy: -197.497 Base-Backbone interact. energy: 1.378 local terms energy: -242.160984 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -695.468480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.468480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.759898 (E_RNA) where: Base-Base interactions energy: -461.866 where: short stacking energy: -189.944 Base-Backbone interact. energy: -1.135 local terms energy: -232.758965 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -56.089 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: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -555.980693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.980693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.455841 (E_RNA) where: Base-Base interactions energy: -356.198 where: short stacking energy: -153.410 Base-Backbone interact. energy: 3.579 local terms energy: -203.836284 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -527.864541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.864541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.053333 (E_RNA) where: Base-Base interactions energy: -337.717 where: short stacking energy: -157.698 Base-Backbone interact. energy: -2.271 local terms energy: -188.065516 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -33.355 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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -484.294864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.294864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.308388 (E_RNA) where: Base-Base interactions energy: -287.409 where: short stacking energy: -130.427 Base-Backbone interact. energy: -0.510 local terms energy: -197.389649 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -438.178560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.178560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.218478 (E_RNA) where: Base-Base interactions energy: -278.864 where: short stacking energy: -127.313 Base-Backbone interact. energy: 0.009 local terms energy: -159.363194 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -25.339 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -356.417751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.417751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.012243 (E_RNA) where: Base-Base interactions energy: -199.434 where: short stacking energy: -94.321 Base-Backbone interact. energy: -0.098 local terms energy: -157.480706 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -13.008 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -359.659550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.659550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.404639 (E_RNA) where: Base-Base interactions energy: -209.696 where: short stacking energy: -98.558 Base-Backbone interact. energy: -0.965 local terms energy: -149.744148 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -812.153075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.153075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.679578 (E_RNA) where: Base-Base interactions energy: -553.687 where: short stacking energy: -233.164 Base-Backbone interact. energy: -0.861 local terms energy: -258.131295 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -65.878 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -738.391575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.391575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.446256 (E_RNA) where: Base-Base interactions energy: -496.707 where: short stacking energy: -205.112 Base-Backbone interact. energy: -1.038 local terms energy: -240.700796 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -46.325 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -731.322804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.322804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.639280 (E_RNA) where: Base-Base interactions energy: -508.633 where: short stacking energy: -210.331 Base-Backbone interact. energy: 0.341 local terms energy: -223.347752 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -55.180 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: 115 Temperature: 1.050000 Total energy: -686.637082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.637082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.227220 (E_RNA) where: Base-Base interactions energy: -466.812 where: short stacking energy: -197.684 Base-Backbone interact. energy: -0.427 local terms energy: -219.987850 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -49.337 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -558.216697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.216697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.439512 (E_RNA) where: Base-Base interactions energy: -349.755 where: short stacking energy: -143.004 Base-Backbone interact. energy: -2.215 local terms energy: -206.468823 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -33.771 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: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -516.429985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.429985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.225405 (E_RNA) where: Base-Base interactions energy: -307.034 where: short stacking energy: -143.349 Base-Backbone interact. energy: 0.065 local terms energy: -210.256118 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -506.820509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.820509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.133300 (E_RNA) where: Base-Base interactions energy: -327.925 where: short stacking energy: -136.592 Base-Backbone interact. energy: 1.646 local terms energy: -180.854266 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -443.636189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.636189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.759733 (E_RNA) where: Base-Base interactions energy: -268.562 where: short stacking energy: -115.365 Base-Backbone interact. energy: 1.917 local terms energy: -177.114459 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -20.451 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -371.343679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.343679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.538915 (E_RNA) where: Base-Base interactions energy: -215.343 where: short stacking energy: -95.486 Base-Backbone interact. energy: 0.360 local terms energy: -156.556250 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -5.791 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: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -375.404975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.404975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.672351 (E_RNA) where: Base-Base interactions energy: -211.463 where: short stacking energy: -104.193 Base-Backbone interact. energy: -0.289 local terms energy: -163.920837 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -21.557 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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -819.169379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.169379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.245502 (E_RNA) where: Base-Base interactions energy: -550.578 where: short stacking energy: -237.912 Base-Backbone interact. energy: -0.874 local terms energy: -267.793590 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -77.379 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: 116 Temperature: 0.950000 Total energy: -718.941187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.941187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.184185 (E_RNA) where: Base-Base interactions energy: -479.131 where: short stacking energy: -207.066 Base-Backbone interact. energy: -0.898 local terms energy: -240.155324 where: bonds (distance) C4'-P energy: -54.268 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -712.319589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.319589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.789440 (E_RNA) where: Base-Base interactions energy: -483.911 where: short stacking energy: -194.317 Base-Backbone interact. energy: 3.155 local terms energy: -232.033711 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -672.277881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.277881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.459509 (E_RNA) where: Base-Base interactions energy: -446.753 where: short stacking energy: -186.078 Base-Backbone interact. energy: 0.370 local terms energy: -226.077008 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -46.420 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -549.462732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.462732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794148 (E_RNA) where: Base-Base interactions energy: -340.927 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.576 local terms energy: -208.291358 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -39.690 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -544.021449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.021449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.206482 (E_RNA) where: Base-Base interactions energy: -337.465 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.771 local terms energy: -205.970903 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -43.449 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -454.178027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.178027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.941737 (E_RNA) where: Base-Base interactions energy: -285.033 where: short stacking energy: -125.289 Base-Backbone interact. energy: 3.083 local terms energy: -172.991720 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -15.835 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: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -464.537608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.537608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.134079 (E_RNA) where: Base-Base interactions energy: -281.454 where: short stacking energy: -129.525 Base-Backbone interact. energy: 0.076 local terms energy: -186.756251 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -374.187057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.187057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.480221 (E_RNA) where: Base-Base interactions energy: -215.858 where: short stacking energy: -109.491 Base-Backbone interact. energy: 0.256 local terms energy: -158.878291 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -13.389 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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -345.233563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.233563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.672626 (E_RNA) where: Base-Base interactions energy: -208.647 where: short stacking energy: -94.056 Base-Backbone interact. energy: -1.024 local terms energy: -136.001545 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -12.964 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: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -833.935966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.935966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.236553 (E_RNA) where: Base-Base interactions energy: -570.245 where: short stacking energy: -235.951 Base-Backbone interact. energy: -1.870 local terms energy: -262.121473 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -69.350 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: 117 Temperature: 0.950000 Total energy: -736.406456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.406456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.466385 (E_RNA) where: Base-Base interactions energy: -494.273 where: short stacking energy: -211.170 Base-Backbone interact. energy: -0.240 local terms energy: -241.953302 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -59.385 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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -745.748474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.748474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.954623 (E_RNA) where: Base-Base interactions energy: -515.678 where: short stacking energy: -201.107 Base-Backbone interact. energy: 0.437 local terms energy: -230.714103 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -50.445 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: 117 Temperature: 1.050000 Total energy: -677.829767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.829767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.933824 (E_RNA) where: Base-Base interactions energy: -454.485 where: short stacking energy: -184.553 Base-Backbone interact. energy: -1.403 local terms energy: -222.046328 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -45.062 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: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -562.157683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.157683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.279682 (E_RNA) where: Base-Base interactions energy: -354.846 where: short stacking energy: -176.128 Base-Backbone interact. energy: -0.457 local terms energy: -206.976980 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -51.103 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -528.951361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.951361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931114 (E_RNA) where: Base-Base interactions energy: -343.855 where: short stacking energy: -154.117 Base-Backbone interact. energy: -1.483 local terms energy: -184.592932 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -447.234668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.234668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.411938 (E_RNA) where: Base-Base interactions energy: -275.246 where: short stacking energy: -125.200 Base-Backbone interact. energy: -1.074 local terms energy: -172.092124 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -484.281827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.281827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.673432 (E_RNA) where: Base-Base interactions energy: -307.926 where: short stacking energy: -122.819 Base-Backbone interact. energy: -1.097 local terms energy: -175.650267 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -19.451 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: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -358.313003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.313003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.074216 (E_RNA) where: Base-Base interactions energy: -198.464 where: short stacking energy: -100.267 Base-Backbone interact. energy: 1.328 local terms energy: -161.937667 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -345.605239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.605239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.267720 (E_RNA) where: Base-Base interactions energy: -181.501 where: short stacking energy: -91.101 Base-Backbone interact. energy: -2.609 local terms energy: -162.157934 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -10.268 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -824.791259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.791259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.167488 (E_RNA) where: Base-Base interactions energy: -569.597 where: short stacking energy: -228.395 Base-Backbone interact. energy: -0.859 local terms energy: -254.711573 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -74.984 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -741.261211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.261211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.284741 (E_RNA) where: Base-Base interactions energy: -510.304 where: short stacking energy: -206.991 Base-Backbone interact. energy: -2.083 local terms energy: -228.897578 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -54.800 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: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -744.365941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.365941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.783550 (E_RNA) where: Base-Base interactions energy: -518.648 where: short stacking energy: -206.344 Base-Backbone interact. energy: -1.512 local terms energy: -224.623506 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -46.462 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -674.821962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.821962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.844994 (E_RNA) where: Base-Base interactions energy: -468.676 where: short stacking energy: -192.432 Base-Backbone interact. energy: -0.670 local terms energy: -205.499161 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -552.966663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.966663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148191 (E_RNA) where: Base-Base interactions energy: -333.088 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.097 local terms energy: -219.963062 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -44.094 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: 118 Temperature: 1.150000 Total energy: -571.471163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.471163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839234 (E_RNA) where: Base-Base interactions energy: -371.988 where: short stacking energy: -168.115 Base-Backbone interact. energy: 0.288 local terms energy: -201.139122 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 1.368 (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: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -548.299164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.299164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.669939 (E_RNA) where: Base-Base interactions energy: -350.664 where: short stacking energy: -150.160 Base-Backbone interact. energy: -1.802 local terms energy: -196.204249 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -33.716 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: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -437.854848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.854848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.930325 (E_RNA) where: Base-Base interactions energy: -267.916 where: short stacking energy: -131.342 Base-Backbone interact. energy: -1.119 local terms energy: -168.894789 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -24.338 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -364.864228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.864228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.017133 (E_RNA) where: Base-Base interactions energy: -204.367 where: short stacking energy: -88.462 Base-Backbone interact. energy: 1.480 local terms energy: -162.129840 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -18.638 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -390.990776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.990776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.261071 (E_RNA) where: Base-Base interactions energy: -236.826 where: short stacking energy: -120.777 Base-Backbone interact. energy: 2.141 local terms energy: -156.575788 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -19.341 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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -825.415766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.415766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.607264 (E_RNA) where: Base-Base interactions energy: -574.078 where: short stacking energy: -221.214 Base-Backbone interact. energy: 1.927 local terms energy: -253.456833 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -69.626 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -770.408549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.408549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.529398 (E_RNA) where: Base-Base interactions energy: -534.554 where: short stacking energy: -216.376 Base-Backbone interact. energy: 1.025 local terms energy: -238.000395 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -743.433798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.433798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.941349 (E_RNA) where: Base-Base interactions energy: -506.072 where: short stacking energy: -204.062 Base-Backbone interact. energy: -1.954 local terms energy: -235.915061 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -682.694061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.694061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.900463 (E_RNA) where: Base-Base interactions energy: -466.916 where: short stacking energy: -165.950 Base-Backbone interact. energy: -1.024 local terms energy: -214.960749 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -40.348 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: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -565.617667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.130749 (E_RNA) where: Base-Base interactions energy: -360.295 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.512 local terms energy: -205.324402 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -50.401 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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -571.214337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.219838 (E_RNA) where: Base-Base interactions energy: -379.799 where: short stacking energy: -151.515 Base-Backbone interact. energy: -1.092 local terms energy: -190.329132 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -39.235 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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -570.328104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.328104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.661551 (E_RNA) where: Base-Base interactions energy: -365.430 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.947 local terms energy: -204.284803 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -35.820 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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -391.000851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.000851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.788530 (E_RNA) where: Base-Base interactions energy: -227.630 where: short stacking energy: -117.824 Base-Backbone interact. energy: -0.121 local terms energy: -164.036722 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -407.976358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.976358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.358211 (E_RNA) where: Base-Base interactions energy: -251.656 where: short stacking energy: -108.532 Base-Backbone interact. energy: 1.915 local terms energy: -158.616747 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -18.899 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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -335.036602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.036602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.137951 (E_RNA) where: Base-Base interactions energy: -194.088 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.206 local terms energy: -141.844002 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -775.645066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.645066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.840785 (E_RNA) where: Base-Base interactions energy: -529.000 where: short stacking energy: -222.753 Base-Backbone interact. energy: -0.660 local terms energy: -247.180808 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -814.210003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.210003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.100054 (E_RNA) where: Base-Base interactions energy: -555.303 where: short stacking energy: -220.912 Base-Backbone interact. energy: -1.875 local terms energy: -257.921599 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -68.105 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -742.507231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.507231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.762835 (E_RNA) where: Base-Base interactions energy: -519.741 where: short stacking energy: -203.479 Base-Backbone interact. energy: -0.983 local terms energy: -222.039553 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -676.749265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.749265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.972620 (E_RNA) where: Base-Base interactions energy: -455.576 where: short stacking energy: -205.780 Base-Backbone interact. energy: 0.327 local terms energy: -221.723318 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.926 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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -550.698874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.698874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.886306 (E_RNA) where: Base-Base interactions energy: -348.154 where: short stacking energy: -167.278 Base-Backbone interact. energy: 1.088 local terms energy: -203.820388 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -551.996052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.996052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.522874 (E_RNA) where: Base-Base interactions energy: -360.965 where: short stacking energy: -161.208 Base-Backbone interact. energy: 0.266 local terms energy: -191.823360 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -41.624 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: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -539.260469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.260469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.601461 (E_RNA) where: Base-Base interactions energy: -350.214 where: short stacking energy: -132.822 Base-Backbone interact. energy: -2.124 local terms energy: -187.262854 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -27.508 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -390.286147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.286147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.638136 (E_RNA) where: Base-Base interactions energy: -231.219 where: short stacking energy: -110.262 Base-Backbone interact. energy: 2.806 local terms energy: -162.225086 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -426.552718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.552718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.311585 (E_RNA) where: Base-Base interactions energy: -273.574 where: short stacking energy: -125.581 Base-Backbone interact. energy: -1.804 local terms energy: -151.932876 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -24.007 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -347.768686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.768686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.275946 (E_RNA) where: Base-Base interactions energy: -190.316 where: short stacking energy: -83.562 Base-Backbone interact. energy: 2.574 local terms energy: -160.533605 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -16.957 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: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -772.428118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.428118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.223719 (E_RNA) where: Base-Base interactions energy: -526.597 where: short stacking energy: -213.138 Base-Backbone interact. energy: -1.856 local terms energy: -244.769791 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -58.329 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -804.337529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.337529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.789876 (E_RNA) where: Base-Base interactions energy: -547.103 where: short stacking energy: -222.906 Base-Backbone interact. energy: -1.506 local terms energy: -256.180306 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -70.202 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: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -724.087110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.087110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.623527 (E_RNA) where: Base-Base interactions energy: -485.743 where: short stacking energy: -202.782 Base-Backbone interact. energy: 1.815 local terms energy: -240.695940 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -49.549 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -685.904776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.904776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.083673 (E_RNA) where: Base-Base interactions energy: -464.657 where: short stacking energy: -173.141 Base-Backbone interact. energy: -2.379 local terms energy: -219.048131 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -42.657 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -556.786246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.786246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.443713 (E_RNA) where: Base-Base interactions energy: -347.329 where: short stacking energy: -159.739 Base-Backbone interact. energy: -1.134 local terms energy: -208.980075 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -600.025233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.025233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.254950 (E_RNA) where: Base-Base interactions energy: -388.072 where: short stacking energy: -179.015 Base-Backbone interact. energy: -0.382 local terms energy: -211.800667 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -53.958 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: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -517.718014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.718014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422409 (E_RNA) where: Base-Base interactions energy: -333.528 where: short stacking energy: -148.244 Base-Backbone interact. energy: 0.507 local terms energy: -185.401454 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -455.668165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.668165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.277575 (E_RNA) where: Base-Base interactions energy: -281.895 where: short stacking energy: -126.967 Base-Backbone interact. energy: -0.489 local terms energy: -173.893596 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -386.347297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.347297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.859405 (E_RNA) where: Base-Base interactions energy: -217.280 where: short stacking energy: -104.985 Base-Backbone interact. energy: -1.220 local terms energy: -168.359326 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -24.193 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -349.305929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.305929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006284 (E_RNA) where: Base-Base interactions energy: -197.614 where: short stacking energy: -103.393 Base-Backbone interact. energy: -0.220 local terms energy: -152.172028 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -19.986 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: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -806.893587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.893587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.381598 (E_RNA) where: Base-Base interactions energy: -555.814 where: short stacking energy: -215.694 Base-Backbone interact. energy: 1.376 local terms energy: -252.943664 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -769.530284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.530284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.905390 (E_RNA) where: Base-Base interactions energy: -530.792 where: short stacking energy: -221.428 Base-Backbone interact. energy: -0.973 local terms energy: -238.140417 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -708.991837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.991837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.451740 (E_RNA) where: Base-Base interactions energy: -481.193 where: short stacking energy: -183.993 Base-Backbone interact. energy: -2.895 local terms energy: -225.363786 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -41.984 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -672.742665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.742665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.088324 (E_RNA) where: Base-Base interactions energy: -465.789 where: short stacking energy: -207.786 Base-Backbone interact. energy: -1.984 local terms energy: -205.315594 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -48.730 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: 122 Temperature: 1.100000 Total energy: -540.224737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.224737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.494959 (E_RNA) where: Base-Base interactions energy: -342.439 where: short stacking energy: -160.068 Base-Backbone interact. energy: -1.156 local terms energy: -196.899890 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -36.904 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: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -552.502713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.502713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.302782 (E_RNA) where: Base-Base interactions energy: -349.007 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.460 local terms energy: -203.835836 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -545.763672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.763672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.973397 (E_RNA) where: Base-Base interactions energy: -346.282 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.273 local terms energy: -199.418121 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -45.001 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: 122 Temperature: 1.250000 Total energy: -451.456154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.456154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.556155 (E_RNA) where: Base-Base interactions energy: -260.546 where: short stacking energy: -127.861 Base-Backbone interact. energy: 0.166 local terms energy: -191.175918 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -29.868 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -392.702709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.702709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.841816 (E_RNA) where: Base-Base interactions energy: -205.977 where: short stacking energy: -102.131 Base-Backbone interact. energy: 0.124 local terms energy: -186.987865 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -15.153 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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -363.371485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.371485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.611030 (E_RNA) where: Base-Base interactions energy: -210.232 where: short stacking energy: -91.912 Base-Backbone interact. energy: -1.045 local terms energy: -152.334599 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -10.930 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -821.835694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.835694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.885717 (E_RNA) where: Base-Base interactions energy: -554.175 where: short stacking energy: -231.548 Base-Backbone interact. energy: -1.827 local terms energy: -265.884274 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -70.297 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -765.035092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.035092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.412673 (E_RNA) where: Base-Base interactions energy: -518.375 where: short stacking energy: -217.222 Base-Backbone interact. energy: 0.717 local terms energy: -247.754558 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -58.782 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -728.334504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.334504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.867158 (E_RNA) where: Base-Base interactions energy: -510.938 where: short stacking energy: -211.934 Base-Backbone interact. energy: 0.751 local terms energy: -218.679662 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -648.739946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.739946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.691834 (E_RNA) where: Base-Base interactions energy: -433.030 where: short stacking energy: -181.943 Base-Backbone interact. energy: 2.127 local terms energy: -218.789429 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -565.575480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.575480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.597026 (E_RNA) where: Base-Base interactions energy: -346.205 where: short stacking energy: -177.188 Base-Backbone interact. energy: 0.210 local terms energy: -221.602282 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -566.181774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.181774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.440748 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -179.329 Base-Backbone interact. energy: -0.642 local terms energy: -178.184433 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -554.841399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.841399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.717074 (E_RNA) where: Base-Base interactions energy: -352.852 where: short stacking energy: -153.706 Base-Backbone interact. energy: 0.920 local terms energy: -203.785498 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -440.841170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.841170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.014542 (E_RNA) where: Base-Base interactions energy: -262.368 where: short stacking energy: -123.403 Base-Backbone interact. energy: -0.955 local terms energy: -178.691823 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -364.808936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.808936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.020326 (E_RNA) where: Base-Base interactions energy: -212.411 where: short stacking energy: -115.840 Base-Backbone interact. energy: 3.917 local terms energy: -157.525931 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -370.497979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.497979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.885818 (E_RNA) where: Base-Base interactions energy: -217.109 where: short stacking energy: -109.356 Base-Backbone interact. energy: -1.584 local terms energy: -152.192288 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -811.944002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.944002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.119323 (E_RNA) where: Base-Base interactions energy: -561.627 where: short stacking energy: -214.599 Base-Backbone interact. energy: -2.172 local terms energy: -248.320222 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -70.967 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -775.119987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.119987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.524133 (E_RNA) where: Base-Base interactions energy: -544.028 where: short stacking energy: -215.210 Base-Backbone interact. energy: 0.009 local terms energy: -231.505666 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -729.730772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.730772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.972504 (E_RNA) where: Base-Base interactions energy: -493.814 where: short stacking energy: -204.753 Base-Backbone interact. energy: -1.947 local terms energy: -234.211359 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -661.935628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.935628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.746990 (E_RNA) where: Base-Base interactions energy: -450.029 where: short stacking energy: -189.283 Base-Backbone interact. energy: -2.147 local terms energy: -210.571419 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -591.987105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.987105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.317739 (E_RNA) where: Base-Base interactions energy: -392.734 where: short stacking energy: -187.791 Base-Backbone interact. energy: 0.809 local terms energy: -201.392711 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -567.758405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.079686 (E_RNA) where: Base-Base interactions energy: -370.031 where: short stacking energy: -153.640 Base-Backbone interact. energy: 1.781 local terms energy: -199.829664 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -30.539 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: 124 Temperature: 1.200000 Total energy: -551.576775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.576775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988695 (E_RNA) where: Base-Base interactions energy: -356.884 where: short stacking energy: -142.859 Base-Backbone interact. energy: -2.501 local terms energy: -192.603862 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -40.714 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: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -430.889526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.889526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.754427 (E_RNA) where: Base-Base interactions energy: -256.513 where: short stacking energy: -108.350 Base-Backbone interact. energy: 1.593 local terms energy: -176.833782 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -395.108172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.108172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.625838 (E_RNA) where: Base-Base interactions energy: -242.006 where: short stacking energy: -114.624 Base-Backbone interact. energy: -1.897 local terms energy: -151.722285 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -20.896 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -346.957691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.957691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.426078 (E_RNA) where: Base-Base interactions energy: -200.264 where: short stacking energy: -92.205 Base-Backbone interact. energy: 1.476 local terms energy: -148.637679 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -819.157423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.157423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.519802 (E_RNA) where: Base-Base interactions energy: -561.135 where: short stacking energy: -236.455 Base-Backbone interact. energy: -1.163 local terms energy: -257.222065 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -765.896365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.896365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.103997 (E_RNA) where: Base-Base interactions energy: -534.134 where: short stacking energy: -203.476 Base-Backbone interact. energy: -1.691 local terms energy: -230.279138 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -59.416 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -739.226082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.226082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.514841 (E_RNA) where: Base-Base interactions energy: -508.117 where: short stacking energy: -203.392 Base-Backbone interact. energy: 2.214 local terms energy: -233.611656 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -49.445 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -661.650994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.650994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.533290 (E_RNA) where: Base-Base interactions energy: -451.334 where: short stacking energy: -194.552 Base-Backbone interact. energy: -0.435 local terms energy: -210.764286 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -51.743 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -592.762321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.762321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.966509 (E_RNA) where: Base-Base interactions energy: -390.219 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.663 local terms energy: -202.084164 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -44.716 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: 125 Temperature: 1.150000 Total energy: -543.101045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.101045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.894386 (E_RNA) where: Base-Base interactions energy: -339.075 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.059 local terms energy: -204.759498 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -40.090 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: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -586.217171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.681452 (E_RNA) where: Base-Base interactions energy: -388.735 where: short stacking energy: -159.765 Base-Backbone interact. energy: 1.866 local terms energy: -199.812910 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -412.164799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.164799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.473240 (E_RNA) where: Base-Base interactions energy: -242.848 where: short stacking energy: -120.694 Base-Backbone interact. energy: 0.685 local terms energy: -170.310567 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -20.196 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: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -398.980259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.980259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.147950 (E_RNA) where: Base-Base interactions energy: -237.566 where: short stacking energy: -118.232 Base-Backbone interact. energy: -0.095 local terms energy: -161.486454 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -17.018 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -342.463016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.463016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.197143 (E_RNA) where: Base-Base interactions energy: -192.722 where: short stacking energy: -97.271 Base-Backbone interact. energy: -1.353 local terms energy: -149.122064 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -6.933 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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -784.640254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.640254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.999240 (E_RNA) where: Base-Base interactions energy: -546.584 where: short stacking energy: -215.305 Base-Backbone interact. energy: 1.076 local terms energy: -239.491618 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -60.292 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -821.143432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.143432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.425756 (E_RNA) where: Base-Base interactions energy: -557.478 where: short stacking energy: -225.978 Base-Backbone interact. energy: -1.149 local terms energy: -262.798332 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -69.954 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -743.952501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.952501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.182977 (E_RNA) where: Base-Base interactions energy: -501.124 where: short stacking energy: -201.268 Base-Backbone interact. energy: -0.041 local terms energy: -243.017702 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -56.668 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -674.581807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.581807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.468515 (E_RNA) where: Base-Base interactions energy: -451.145 where: short stacking energy: -183.690 Base-Backbone interact. energy: -0.495 local terms energy: -223.828567 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -570.455937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.455937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925813 (E_RNA) where: Base-Base interactions energy: -382.062 where: short stacking energy: -147.250 Base-Backbone interact. energy: -2.007 local terms energy: -186.856279 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -562.456199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.456199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867217 (E_RNA) where: Base-Base interactions energy: -355.132 where: short stacking energy: -167.932 Base-Backbone interact. energy: -1.216 local terms energy: -206.518912 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -47.705 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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -526.696806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.696806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.320957 (E_RNA) where: Base-Base interactions energy: -342.284 where: short stacking energy: -153.362 Base-Backbone interact. energy: 0.915 local terms energy: -185.951862 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -451.150431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.150431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.663660 (E_RNA) where: Base-Base interactions energy: -263.384 where: short stacking energy: -123.101 Base-Backbone interact. energy: -0.627 local terms energy: -187.651982 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -33.046 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -338.480105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.480105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.634067 (E_RNA) where: Base-Base interactions energy: -184.381 where: short stacking energy: -87.454 Base-Backbone interact. energy: -1.452 local terms energy: -154.800586 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -417.915605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.915605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.730754 (E_RNA) where: Base-Base interactions energy: -252.864 where: short stacking energy: -122.775 Base-Backbone interact. energy: -1.777 local terms energy: -164.089223 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -25.278 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: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -796.336374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.336374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.553831 (E_RNA) where: Base-Base interactions energy: -553.069 where: short stacking energy: -225.048 Base-Backbone interact. energy: 1.768 local terms energy: -245.252984 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -794.963861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.963861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.034950 (E_RNA) where: Base-Base interactions energy: -549.165 where: short stacking energy: -220.908 Base-Backbone interact. energy: -0.340 local terms energy: -245.529381 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -64.909 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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -733.900614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.900614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.403629 (E_RNA) where: Base-Base interactions energy: -522.531 where: short stacking energy: -199.952 Base-Backbone interact. energy: 3.325 local terms energy: -215.197927 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -55.871 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -666.192714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.192714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.405031 (E_RNA) where: Base-Base interactions energy: -449.688 where: short stacking energy: -183.250 Base-Backbone interact. energy: -1.812 local terms energy: -214.904484 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -46.999 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: 127 Temperature: 1.100000 Total energy: -592.992979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483353 (E_RNA) where: Base-Base interactions energy: -373.311 where: short stacking energy: -171.015 Base-Backbone interact. energy: -1.614 local terms energy: -218.558613 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -559.428693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.428693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.998647 (E_RNA) where: Base-Base interactions energy: -340.140 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.653 local terms energy: -219.205053 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -516.276184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.276184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.528897 (E_RNA) where: Base-Base interactions energy: -338.416 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.992 local terms energy: -178.121598 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -453.914010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.914010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.349473 (E_RNA) where: Base-Base interactions energy: -269.154 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.916 local terms energy: -185.279272 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -349.582070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.582070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.825965 (E_RNA) where: Base-Base interactions energy: -189.633 where: short stacking energy: -85.489 Base-Backbone interact. energy: -0.573 local terms energy: -159.619629 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -396.452500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.452500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.111937 (E_RNA) where: Base-Base interactions energy: -253.972 where: short stacking energy: -102.050 Base-Backbone interact. energy: 4.117 local terms energy: -147.257368 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -13.436 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -828.682725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.682725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.749548 (E_RNA) where: Base-Base interactions energy: -573.342 where: short stacking energy: -233.793 Base-Backbone interact. energy: -0.552 local terms energy: -254.855583 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -73.205 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: 128 Temperature: 0.950000 Total energy: -780.374511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.374511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.603361 (E_RNA) where: Base-Base interactions energy: -544.439 where: short stacking energy: -227.375 Base-Backbone interact. energy: 0.101 local terms energy: -236.264929 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -63.764 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -725.073459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.073459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.866695 (E_RNA) where: Base-Base interactions energy: -494.292 where: short stacking energy: -205.236 Base-Backbone interact. energy: -0.379 local terms energy: -231.196188 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -56.074 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -678.410241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.410241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.008489 (E_RNA) where: Base-Base interactions energy: -463.271 where: short stacking energy: -194.001 Base-Backbone interact. energy: -1.383 local terms energy: -214.354464 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -615.486009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.486009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.543581 (E_RNA) where: Base-Base interactions energy: -373.629 where: short stacking energy: -179.304 Base-Backbone interact. energy: -0.521 local terms energy: -241.393120 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -56.838 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: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -559.996350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104896 (E_RNA) where: Base-Base interactions energy: -349.817 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.037 local terms energy: -210.251041 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -42.025 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -491.588406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.588406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.879931 (E_RNA) where: Base-Base interactions energy: -288.783 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.349 local terms energy: -202.747957 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -41.828 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: 128 Temperature: 1.250000 Total energy: -475.925406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.925406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.227991 (E_RNA) where: Base-Base interactions energy: -310.219 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.010 local terms energy: -165.998654 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -41.518 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -432.872140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.872140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.461275 (E_RNA) where: Base-Base interactions energy: -266.022 where: short stacking energy: -111.681 Base-Backbone interact. energy: 1.327 local terms energy: -168.765934 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -341.415308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.415308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.596933 (E_RNA) where: Base-Base interactions energy: -183.142 where: short stacking energy: -94.986 Base-Backbone interact. energy: 0.739 local terms energy: -160.194061 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -843.205447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.205447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.446614 (E_RNA) where: Base-Base interactions energy: -588.676 where: short stacking energy: -239.725 Base-Backbone interact. energy: -0.424 local terms energy: -254.346700 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -64.625 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -768.358029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.358029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.676377 (E_RNA) where: Base-Base interactions energy: -528.207 where: short stacking energy: -204.117 Base-Backbone interact. energy: -0.674 local terms energy: -239.794610 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -57.006 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -743.720382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.720382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.031993 (E_RNA) where: Base-Base interactions energy: -511.603 where: short stacking energy: -194.264 Base-Backbone interact. energy: -0.204 local terms energy: -232.224895 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -55.487 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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -688.866764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.866764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.084946 (E_RNA) where: Base-Base interactions energy: -457.543 where: short stacking energy: -174.059 Base-Backbone interact. energy: -0.093 local terms energy: -231.448631 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -56.073 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -612.557371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.557371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.358822 (E_RNA) where: Base-Base interactions energy: -398.608 where: short stacking energy: -176.888 Base-Backbone interact. energy: -0.567 local terms energy: -214.182964 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -555.136939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.136939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.913279 (E_RNA) where: Base-Base interactions energy: -355.003 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.769 local terms energy: -200.141228 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -484.525456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.525456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.304227 (E_RNA) where: Base-Base interactions energy: -293.388 where: short stacking energy: -132.975 Base-Backbone interact. energy: 1.384 local terms energy: -193.300760 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -21.903 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -424.921943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.921943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333966 (E_RNA) where: Base-Base interactions energy: -243.500 where: short stacking energy: -114.618 Base-Backbone interact. energy: -0.348 local terms energy: -181.486129 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -398.206859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.206859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.399766 (E_RNA) where: Base-Base interactions energy: -242.470 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.946 local terms energy: -154.984174 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -16.729 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -329.047536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.047536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.262037 (E_RNA) where: Base-Base interactions energy: -184.257 where: short stacking energy: -88.568 Base-Backbone interact. energy: -1.380 local terms energy: -143.624825 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -770.226029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.226029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.184602 (E_RNA) where: Base-Base interactions energy: -531.433 where: short stacking energy: -217.888 Base-Backbone interact. energy: -1.625 local terms energy: -238.126533 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -814.826932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.826932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.998770 (E_RNA) where: Base-Base interactions energy: -558.514 where: short stacking energy: -233.667 Base-Backbone interact. energy: -0.757 local terms energy: -255.728318 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -69.403 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: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -703.406255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.406255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.336064 (E_RNA) where: Base-Base interactions energy: -481.439 where: short stacking energy: -204.760 Base-Backbone interact. energy: -0.386 local terms energy: -222.511019 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -683.182297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.182297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.211798 (E_RNA) where: Base-Base interactions energy: -461.369 where: short stacking energy: -187.898 Base-Backbone interact. energy: -1.907 local terms energy: -219.935930 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -595.881823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.881823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.930543 (E_RNA) where: Base-Base interactions energy: -374.267 where: short stacking energy: -182.616 Base-Backbone interact. energy: -1.920 local terms energy: -220.743529 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -574.553322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.753904 (E_RNA) where: Base-Base interactions energy: -357.780 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.183 local terms energy: -216.790882 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -53.084 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -475.223545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.223545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.980614 (E_RNA) where: Base-Base interactions energy: -296.389 where: short stacking energy: -137.579 Base-Backbone interact. energy: 0.676 local terms energy: -180.267303 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -33.131 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: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -406.288858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.288858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.159842 (E_RNA) where: Base-Base interactions energy: -221.974 where: short stacking energy: -108.218 Base-Backbone interact. energy: -1.438 local terms energy: -183.747592 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -418.404128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.404128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.651152 (E_RNA) where: Base-Base interactions energy: -258.426 where: short stacking energy: -98.217 Base-Backbone interact. energy: 0.463 local terms energy: -160.687780 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -23.716 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -354.121551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.121551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.084932 (E_RNA) where: Base-Base interactions energy: -211.650 where: short stacking energy: -93.921 Base-Backbone interact. energy: 0.713 local terms energy: -144.148034 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -789.818899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.818899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.960543 (E_RNA) where: Base-Base interactions energy: -544.493 where: short stacking energy: -228.727 Base-Backbone interact. energy: -1.236 local terms energy: -245.231888 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -57.982 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -809.564610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.564610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.836490 (E_RNA) where: Base-Base interactions energy: -567.067 where: short stacking energy: -234.754 Base-Backbone interact. energy: -1.127 local terms energy: -241.643149 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -68.834 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -709.470840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.470840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.096134 (E_RNA) where: Base-Base interactions energy: -477.788 where: short stacking energy: -193.282 Base-Backbone interact. energy: -1.077 local terms energy: -231.231105 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -686.440598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.440598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.978716 (E_RNA) where: Base-Base interactions energy: -475.888 where: short stacking energy: -204.147 Base-Backbone interact. energy: -0.097 local terms energy: -210.993974 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -49.767 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: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -620.694806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.694806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.641696 (E_RNA) where: Base-Base interactions energy: -420.697 where: short stacking energy: -185.959 Base-Backbone interact. energy: 3.519 local terms energy: -204.463110 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -570.718435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.718435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569692 (E_RNA) where: Base-Base interactions energy: -349.558 where: short stacking energy: -175.597 Base-Backbone interact. energy: -0.983 local terms energy: -221.028504 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.475 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: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -474.317755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.317755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.362520 (E_RNA) where: Base-Base interactions energy: -285.478 where: short stacking energy: -141.081 Base-Backbone interact. energy: -1.015 local terms energy: -187.869301 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -27.673 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -381.974516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.974516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.495009 (E_RNA) where: Base-Base interactions energy: -220.888 where: short stacking energy: -112.954 Base-Backbone interact. energy: 0.243 local terms energy: -161.849517 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -13.610 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: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -419.182828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.182828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.395969 (E_RNA) where: Base-Base interactions energy: -246.658 where: short stacking energy: -103.093 Base-Backbone interact. energy: 0.834 local terms energy: -175.571847 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 2.213 (S_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: 131 Temperature: 1.350000 Total energy: -349.947993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.947993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.371210 (E_RNA) where: Base-Base interactions energy: -196.160 where: short stacking energy: -81.122 Base-Backbone interact. energy: -0.280 local terms energy: -153.931854 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -791.768593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.768593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.886037 (E_RNA) where: Base-Base interactions energy: -555.692 where: short stacking energy: -216.671 Base-Backbone interact. energy: 1.690 local terms energy: -237.884356 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -61.258 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -824.046868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.046868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.797386 (E_RNA) where: Base-Base interactions energy: -568.324 where: short stacking energy: -226.619 Base-Backbone interact. energy: -1.979 local terms energy: -254.494522 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -73.189 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -695.800685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.800685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.279420 (E_RNA) where: Base-Base interactions energy: -469.536 where: short stacking energy: -190.493 Base-Backbone interact. energy: -2.057 local terms energy: -224.686082 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -45.411 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -684.181834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.181834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.468799 (E_RNA) where: Base-Base interactions energy: -466.947 where: short stacking energy: -192.524 Base-Backbone interact. energy: -0.110 local terms energy: -217.412040 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -48.810 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: 132 Temperature: 1.100000 Total energy: -553.825852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.825852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.005939 (E_RNA) where: Base-Base interactions energy: -349.230 where: short stacking energy: -143.434 Base-Backbone interact. energy: 1.099 local terms energy: -205.873984 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -36.180 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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -589.419151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454756 (E_RNA) where: Base-Base interactions energy: -386.655 where: short stacking energy: -182.977 Base-Backbone interact. energy: -0.708 local terms energy: -202.091854 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -47.854 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: 132 Temperature: 1.200000 Total energy: -450.657995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.657995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.896482 (E_RNA) where: Base-Base interactions energy: -275.864 where: short stacking energy: -129.750 Base-Backbone interact. energy: -0.426 local terms energy: -174.606751 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -407.163435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.163435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.731004 (E_RNA) where: Base-Base interactions energy: -229.651 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.497 local terms energy: -177.582253 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -366.289996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.289996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.471522 (E_RNA) where: Base-Base interactions energy: -212.076 where: short stacking energy: -96.715 Base-Backbone interact. energy: -0.733 local terms energy: -153.662278 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -0.709 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: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -397.903636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.903636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.593381 (E_RNA) where: Base-Base interactions energy: -247.321 where: short stacking energy: -118.768 Base-Backbone interact. energy: -1.293 local terms energy: -149.979541 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -17.272 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -795.985843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.985843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.461849 (E_RNA) where: Base-Base interactions energy: -547.012 where: short stacking energy: -214.123 Base-Backbone interact. energy: 1.061 local terms energy: -250.511019 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -63.393 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -811.461815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.461815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.691056 (E_RNA) where: Base-Base interactions energy: -548.951 where: short stacking energy: -225.408 Base-Backbone interact. energy: 0.844 local terms energy: -263.584352 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -69.752 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -708.560572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.560572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.204663 (E_RNA) where: Base-Base interactions energy: -480.081 where: short stacking energy: -182.822 Base-Backbone interact. energy: -1.531 local terms energy: -227.592797 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -688.630086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.630086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.194954 (E_RNA) where: Base-Base interactions energy: -464.743 where: short stacking energy: -181.214 Base-Backbone interact. energy: -1.352 local terms energy: -223.100246 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -576.954397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.954397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.606224 (E_RNA) where: Base-Base interactions energy: -369.712 where: short stacking energy: -176.274 Base-Backbone interact. energy: -1.754 local terms energy: -206.140919 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -590.042004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.899735 (E_RNA) where: Base-Base interactions energy: -371.437 where: short stacking energy: -157.825 Base-Backbone interact. energy: -1.626 local terms energy: -217.837159 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -464.609537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.609537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.599667 (E_RNA) where: Base-Base interactions energy: -274.626 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.788 local terms energy: -190.185456 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -431.884309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.884309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.969733 (E_RNA) where: Base-Base interactions energy: -274.981 where: short stacking energy: -108.382 Base-Backbone interact. energy: -0.809 local terms energy: -156.180031 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -13.302 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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -369.417879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.417879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.580466 (E_RNA) where: Base-Base interactions energy: -204.256 where: short stacking energy: -102.297 Base-Backbone interact. energy: 0.343 local terms energy: -165.667275 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -387.605649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.605649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.154307 (E_RNA) where: Base-Base interactions energy: -235.335 where: short stacking energy: -99.120 Base-Backbone interact. energy: 2.165 local terms energy: -155.983597 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -825.616639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.616639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.187526 (E_RNA) where: Base-Base interactions energy: -567.522 where: short stacking energy: -229.799 Base-Backbone interact. energy: -2.317 local terms energy: -256.348408 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -75.168 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: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -764.953631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.953631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.214735 (E_RNA) where: Base-Base interactions energy: -521.116 where: short stacking energy: -230.770 Base-Backbone interact. energy: 1.026 local terms energy: -245.124207 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -61.377 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: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -732.825938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.825938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.014661 (E_RNA) where: Base-Base interactions energy: -485.434 where: short stacking energy: -201.232 Base-Backbone interact. energy: -0.798 local terms energy: -246.782430 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -55.982 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: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -680.976014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.976014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.066453 (E_RNA) where: Base-Base interactions energy: -454.191 where: short stacking energy: -190.537 Base-Backbone interact. energy: 0.667 local terms energy: -227.541979 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -633.283741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.283741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.161337 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -178.362 Base-Backbone interact. energy: -1.303 local terms energy: -228.435435 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -54.797 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: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -555.234945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405364 (E_RNA) where: Base-Base interactions energy: -349.919 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.254 local terms energy: -205.232425 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -446.382910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.382910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.851914 (E_RNA) where: Base-Base interactions energy: -270.528 where: short stacking energy: -121.212 Base-Backbone interact. energy: -0.429 local terms energy: -175.894622 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -409.684205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.684205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.185068 (E_RNA) where: Base-Base interactions energy: -228.878 where: short stacking energy: -98.515 Base-Backbone interact. energy: -2.229 local terms energy: -179.077455 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -19.132 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: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -361.875397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.875397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.679671 (E_RNA) where: Base-Base interactions energy: -213.628 where: short stacking energy: -98.159 Base-Backbone interact. energy: 0.622 local terms energy: -151.672956 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -380.574484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.574484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.685964 (E_RNA) where: Base-Base interactions energy: -228.042 where: short stacking energy: -104.705 Base-Backbone interact. energy: 1.187 local terms energy: -153.830290 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -18.742 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -818.542137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.542137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.548646 (E_RNA) where: Base-Base interactions energy: -566.175 where: short stacking energy: -218.474 Base-Backbone interact. energy: -1.833 local terms energy: -250.540485 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -67.874 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: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -751.473933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.473933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.710925 (E_RNA) where: Base-Base interactions energy: -525.532 where: short stacking energy: -196.944 Base-Backbone interact. energy: -0.084 local terms energy: -226.095092 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -42.592 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -744.036593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.036593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.384679 (E_RNA) where: Base-Base interactions energy: -513.316 where: short stacking energy: -209.048 Base-Backbone interact. energy: 1.659 local terms energy: -232.726979 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -664.753560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.753560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.538087 (E_RNA) where: Base-Base interactions energy: -445.749 where: short stacking energy: -170.473 Base-Backbone interact. energy: -4.498 local terms energy: -216.291504 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -653.515535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.515535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.118798 (E_RNA) where: Base-Base interactions energy: -429.339 where: short stacking energy: -185.526 Base-Backbone interact. energy: -1.552 local terms energy: -223.228162 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -53.443 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -560.509857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.509857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.795611 (E_RNA) where: Base-Base interactions energy: -358.681 where: short stacking energy: -154.473 Base-Backbone interact. energy: 0.316 local terms energy: -202.430869 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -35.540 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -449.116956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.116956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.466176 (E_RNA) where: Base-Base interactions energy: -262.637 where: short stacking energy: -111.517 Base-Backbone interact. energy: -0.919 local terms energy: -186.909363 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 1.349 (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: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -419.127725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.127725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.762779 (E_RNA) where: Base-Base interactions energy: -252.486 where: short stacking energy: -104.889 Base-Backbone interact. energy: 3.177 local terms energy: -171.453218 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -382.439070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.439070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.647840 (E_RNA) where: Base-Base interactions energy: -227.957 where: short stacking energy: -109.891 Base-Backbone interact. energy: -2.428 local terms energy: -152.262629 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -10.556 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -351.858294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.858294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.144541 (E_RNA) where: Base-Base interactions energy: -190.257 where: short stacking energy: -79.125 Base-Backbone interact. energy: 1.258 local terms energy: -163.146111 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -815.008130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.008130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.082030 (E_RNA) where: Base-Base interactions energy: -566.344 where: short stacking energy: -224.927 Base-Backbone interact. energy: -1.410 local terms energy: -247.328232 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -66.318 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -737.591683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.591683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.887355 (E_RNA) where: Base-Base interactions energy: -509.127 where: short stacking energy: -200.001 Base-Backbone interact. energy: 1.817 local terms energy: -230.577571 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -52.977 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -690.839227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.839227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.905491 (E_RNA) where: Base-Base interactions energy: -473.023 where: short stacking energy: -190.297 Base-Backbone interact. energy: 0.268 local terms energy: -218.150364 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -44.808 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -717.948270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.948270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.175541 (E_RNA) where: Base-Base interactions energy: -497.757 where: short stacking energy: -183.907 Base-Backbone interact. energy: 2.525 local terms energy: -222.943172 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -39.648 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: 136 Temperature: 1.100000 Total energy: -677.003055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.003055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.326281 (E_RNA) where: Base-Base interactions energy: -449.998 where: short stacking energy: -205.296 Base-Backbone interact. energy: -2.021 local terms energy: -225.307190 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -58.733 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: 136 Temperature: 1.150000 Total energy: -561.927281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.408171 (E_RNA) where: Base-Base interactions energy: -364.295 where: short stacking energy: -145.622 Base-Backbone interact. energy: -1.502 local terms energy: -196.611401 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -32.027 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -487.368289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.368289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.589432 (E_RNA) where: Base-Base interactions energy: -299.589 where: short stacking energy: -139.943 Base-Backbone interact. energy: 2.798 local terms energy: -190.798014 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -32.324 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: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -418.705004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.705004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.220283 (E_RNA) where: Base-Base interactions energy: -239.911 where: short stacking energy: -111.507 Base-Backbone interact. energy: -0.828 local terms energy: -179.480756 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -371.223689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.223689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.868410 (E_RNA) where: Base-Base interactions energy: -226.013 where: short stacking energy: -100.730 Base-Backbone interact. energy: -1.092 local terms energy: -144.763618 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -11.404 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -354.529297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.529297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.533493 (E_RNA) where: Base-Base interactions energy: -203.948 where: short stacking energy: -106.202 Base-Backbone interact. energy: -0.253 local terms energy: -151.331592 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -828.966801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.966801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.094177 (E_RNA) where: Base-Base interactions energy: -561.802 where: short stacking energy: -226.918 Base-Backbone interact. energy: -0.860 local terms energy: -266.431763 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -67.927 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: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -747.890565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.890565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.107879 (E_RNA) where: Base-Base interactions energy: -506.815 where: short stacking energy: -208.273 Base-Backbone interact. energy: -1.139 local terms energy: -240.154649 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -60.076 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: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -687.970686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.970686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.135655 (E_RNA) where: Base-Base interactions energy: -467.003 where: short stacking energy: -189.014 Base-Backbone interact. energy: -2.077 local terms energy: -219.056332 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -49.319 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -703.421053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.421053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.988681 (E_RNA) where: Base-Base interactions energy: -484.452 where: short stacking energy: -189.180 Base-Backbone interact. energy: 0.100 local terms energy: -219.636667 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -639.560014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.560014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.990929 (E_RNA) where: Base-Base interactions energy: -430.091 where: short stacking energy: -196.347 Base-Backbone interact. energy: 0.625 local terms energy: -210.524543 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -55.990 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -561.407122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.407122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234096 (E_RNA) where: Base-Base interactions energy: -357.312 where: short stacking energy: -162.481 Base-Backbone interact. energy: -1.899 local terms energy: -203.023328 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -470.278854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.278854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.375172 (E_RNA) where: Base-Base interactions energy: -285.382 where: short stacking energy: -135.939 Base-Backbone interact. energy: -2.072 local terms energy: -182.921049 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -365.718864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.718864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.868506 (E_RNA) where: Base-Base interactions energy: -201.443 where: short stacking energy: -97.351 Base-Backbone interact. energy: -0.376 local terms energy: -164.049112 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -387.867323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.867323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.167356 (E_RNA) where: Base-Base interactions energy: -225.681 where: short stacking energy: -122.995 Base-Backbone interact. energy: 0.473 local terms energy: -162.958611 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -350.419747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.419747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.788353 (E_RNA) where: Base-Base interactions energy: -203.137 where: short stacking energy: -77.571 Base-Backbone interact. energy: -0.620 local terms energy: -147.032285 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -6.501 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -813.943421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.943421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.199915 (E_RNA) where: Base-Base interactions energy: -548.164 where: short stacking energy: -225.686 Base-Backbone interact. energy: -1.732 local terms energy: -264.304087 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -55.442 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -72.950 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: 138 Temperature: 0.950000 Total energy: -747.624150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.624150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.940801 (E_RNA) where: Base-Base interactions energy: -521.932 where: short stacking energy: -216.275 Base-Backbone interact. energy: -0.232 local terms energy: -225.776435 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -56.728 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -703.475641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.475641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.578822 (E_RNA) where: Base-Base interactions energy: -481.641 where: short stacking energy: -190.881 Base-Backbone interact. energy: -0.865 local terms energy: -221.072679 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -48.935 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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -650.315586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.315586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.605725 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -186.205 Base-Backbone interact. energy: 0.572 local terms energy: -216.048917 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -40.196 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: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -613.152635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.152635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.194762 (E_RNA) where: Base-Base interactions energy: -401.359 where: short stacking energy: -162.688 Base-Backbone interact. energy: 1.497 local terms energy: -213.333093 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -48.191 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: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -566.687115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.687115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.441678 (E_RNA) where: Base-Base interactions energy: -363.411 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.696 local terms energy: -203.334340 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -477.780174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.780174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.850075 (E_RNA) where: Base-Base interactions energy: -299.946 where: short stacking energy: -145.674 Base-Backbone interact. energy: 1.510 local terms energy: -180.414220 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -387.750171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.750171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.525684 (E_RNA) where: Base-Base interactions energy: -223.460 where: short stacking energy: -101.520 Base-Backbone interact. energy: -0.347 local terms energy: -164.718039 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -379.096219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.096219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.358213 (E_RNA) where: Base-Base interactions energy: -223.255 where: short stacking energy: -105.464 Base-Backbone interact. energy: -0.570 local terms energy: -155.533442 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -23.328 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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -352.822235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.822235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.167547 (E_RNA) where: Base-Base interactions energy: -198.661 where: short stacking energy: -91.648 Base-Backbone interact. energy: -0.937 local terms energy: -153.570419 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -11.242 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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -823.912718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.912718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.595509 (E_RNA) where: Base-Base interactions energy: -564.164 where: short stacking energy: -230.384 Base-Backbone interact. energy: -1.147 local terms energy: -259.284665 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -71.845 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: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -756.919499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.919499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.003469 (E_RNA) where: Base-Base interactions energy: -520.211 where: short stacking energy: -218.839 Base-Backbone interact. energy: -2.562 local terms energy: -234.229995 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -55.840 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -729.860738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.860738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.030792 (E_RNA) where: Base-Base interactions energy: -494.084 where: short stacking energy: -195.419 Base-Backbone interact. energy: -0.856 local terms energy: -235.090910 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -688.810907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.810907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.380330 (E_RNA) where: Base-Base interactions energy: -466.686 where: short stacking energy: -190.492 Base-Backbone interact. energy: 1.965 local terms energy: -224.659093 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.584 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: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -616.356758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.356758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.683338 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -177.489 Base-Backbone interact. energy: -1.424 local terms energy: -216.754790 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -47.543 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -553.843971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994332 (E_RNA) where: Base-Base interactions energy: -354.291 where: short stacking energy: -152.061 Base-Backbone interact. energy: 0.626 local terms energy: -200.329240 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -479.640860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.640860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.009326 (E_RNA) where: Base-Base interactions energy: -294.297 where: short stacking energy: -135.623 Base-Backbone interact. energy: 0.886 local terms energy: -186.598240 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -30.129 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -394.289289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.289289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.449040 (E_RNA) where: Base-Base interactions energy: -231.140 where: short stacking energy: -125.504 Base-Backbone interact. energy: -0.939 local terms energy: -162.370781 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -24.427 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: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -391.308162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.308162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.836705 (E_RNA) where: Base-Base interactions energy: -239.351 where: short stacking energy: -108.303 Base-Backbone interact. energy: 3.792 local terms energy: -156.277969 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -357.193197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.193197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.927592 (E_RNA) where: Base-Base interactions energy: -187.116 where: short stacking energy: -86.762 Base-Backbone interact. energy: 0.856 local terms energy: -171.666906 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -13.962 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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -816.620419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.620419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.307917 (E_RNA) where: Base-Base interactions energy: -554.713 where: short stacking energy: -222.686 Base-Backbone interact. energy: -1.143 local terms energy: -261.452353 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -65.478 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: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -738.971144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.971144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.734774 (E_RNA) where: Base-Base interactions energy: -492.779 where: short stacking energy: -210.583 Base-Backbone interact. energy: 0.822 local terms energy: -247.777880 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -54.587 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: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -734.169470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.169470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.677750 (E_RNA) where: Base-Base interactions energy: -493.483 where: short stacking energy: -196.848 Base-Backbone interact. energy: 2.768 local terms energy: -243.962928 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -658.020161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.020161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.214988 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.607 local terms energy: -227.590574 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -611.487088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.487088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.835620 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -184.676 Base-Backbone interact. energy: -0.465 local terms energy: -189.135585 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -575.490434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.490434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.937542 (E_RNA) where: Base-Base interactions energy: -366.362 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.798 local terms energy: -208.776699 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -46.666 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -487.665296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.665296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.056609 (E_RNA) where: Base-Base interactions energy: -299.989 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.048 local terms energy: -190.020495 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -359.653922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.653922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.781045 (E_RNA) where: Base-Base interactions energy: -193.525 where: short stacking energy: -93.207 Base-Backbone interact. energy: -0.618 local terms energy: -165.638168 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -10.702 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: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -403.865831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.865831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.589459 (E_RNA) where: Base-Base interactions energy: -250.322 where: short stacking energy: -115.745 Base-Backbone interact. energy: 1.588 local terms energy: -155.856297 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -345.258912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.258912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.905197 (E_RNA) where: Base-Base interactions energy: -203.748 where: short stacking energy: -90.460 Base-Backbone interact. energy: 4.725 local terms energy: -146.882133 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -7.608 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: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -819.875142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.875142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.241500 (E_RNA) where: Base-Base interactions energy: -562.092 where: short stacking energy: -221.565 Base-Backbone interact. energy: -1.305 local terms energy: -256.844362 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -73.258 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -769.952310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.952310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.720196 (E_RNA) where: Base-Base interactions energy: -529.596 where: short stacking energy: -213.132 Base-Backbone interact. energy: -0.695 local terms energy: -240.428670 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -55.570 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: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -734.957156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.957156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.691864 (E_RNA) where: Base-Base interactions energy: -494.109 where: short stacking energy: -202.755 Base-Backbone interact. energy: -0.734 local terms energy: -240.848827 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -657.456718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.456718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.014790 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -177.422 Base-Backbone interact. energy: 0.209 local terms energy: -218.342839 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -640.252186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.252186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.464410 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -186.960 Base-Backbone interact. energy: -0.270 local terms energy: -207.922035 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -56.353 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: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -527.172634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.172634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.814541 (E_RNA) where: Base-Base interactions energy: -329.030 where: short stacking energy: -138.732 Base-Backbone interact. energy: 2.923 local terms energy: -201.707320 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -39.016 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: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -513.103640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.103640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.346790 (E_RNA) where: Base-Base interactions energy: -330.451 where: short stacking energy: -154.213 Base-Backbone interact. energy: -2.265 local terms energy: -181.630424 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -410.133817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.133817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.529558 (E_RNA) where: Base-Base interactions energy: -242.263 where: short stacking energy: -121.921 Base-Backbone interact. energy: -2.023 local terms energy: -166.242819 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -18.174 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: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -355.486209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.486209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.928917 (E_RNA) where: Base-Base interactions energy: -194.534 where: short stacking energy: -92.870 Base-Backbone interact. energy: -0.851 local terms energy: -161.543945 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -308.796538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.796538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.969224 (E_RNA) where: Base-Base interactions energy: -158.344 where: short stacking energy: -85.719 Base-Backbone interact. energy: 0.945 local terms energy: -154.570438 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 3.173 (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: 142 Temperature: 0.900000 Total energy: -834.995252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.995252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.142558 (E_RNA) where: Base-Base interactions energy: -568.349 where: short stacking energy: -228.987 Base-Backbone interact. energy: -0.688 local terms energy: -266.105173 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -74.752 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: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -769.048030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.048030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.107395 (E_RNA) where: Base-Base interactions energy: -538.953 where: short stacking energy: -214.084 Base-Backbone interact. energy: -1.405 local terms energy: -228.749158 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -56.234 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: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -728.263404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.263404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.586705 (E_RNA) where: Base-Base interactions energy: -482.174 where: short stacking energy: -185.176 Base-Backbone interact. energy: -0.900 local terms energy: -245.512631 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -55.325 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: 142 Temperature: 1.050000 Total energy: -668.604551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.604551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.323447 (E_RNA) where: Base-Base interactions energy: -467.710 where: short stacking energy: -197.619 Base-Backbone interact. energy: -0.293 local terms energy: -201.320410 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -49.044 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: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -661.136986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.136986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.015620 (E_RNA) where: Base-Base interactions energy: -457.307 where: short stacking energy: -220.215 Base-Backbone interact. energy: -0.381 local terms energy: -204.328051 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -57.482 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -532.937174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.937174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.076877 (E_RNA) where: Base-Base interactions energy: -349.061 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.137 local terms energy: -183.879402 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -499.236363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.236363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.461879 (E_RNA) where: Base-Base interactions energy: -310.581 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.290 local terms energy: -188.590617 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -32.997 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: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -424.559417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.559417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.499597 (E_RNA) where: Base-Base interactions energy: -238.717 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.758 local terms energy: -186.024349 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -346.701730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.701730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.836076 (E_RNA) where: Base-Base interactions energy: -204.067 where: short stacking energy: -90.376 Base-Backbone interact. energy: -1.270 local terms energy: -144.498692 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 3.134 (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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -343.339812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.339812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.808960 (E_RNA) where: Base-Base interactions energy: -174.677 where: short stacking energy: -72.315 Base-Backbone interact. energy: -1.723 local terms energy: -167.409193 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -13.240 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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -816.598022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.598022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.854970 (E_RNA) where: Base-Base interactions energy: -557.750 where: short stacking energy: -227.178 Base-Backbone interact. energy: -1.578 local terms energy: -257.526927 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -767.546164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.546164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.819844 (E_RNA) where: Base-Base interactions energy: -518.156 where: short stacking energy: -203.622 Base-Backbone interact. energy: -0.442 local terms energy: -249.221882 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -60.602 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: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -727.448851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.448851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.221401 (E_RNA) where: Base-Base interactions energy: -493.257 where: short stacking energy: -197.602 Base-Backbone interact. energy: -2.966 local terms energy: -231.999020 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -48.405 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -686.170015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.170015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.831527 (E_RNA) where: Base-Base interactions energy: -450.868 where: short stacking energy: -205.544 Base-Backbone interact. energy: -0.405 local terms energy: -235.558469 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -58.615 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: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -657.399629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.399629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.714418 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -179.293 Base-Backbone interact. energy: 2.632 local terms energy: -216.984400 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -553.383342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.383342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.535151 (E_RNA) where: Base-Base interactions energy: -369.751 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.866 local terms energy: -182.918234 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -33.047 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: 143 Temperature: 1.200000 Total energy: -473.160816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.160816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.696100 (E_RNA) where: Base-Base interactions energy: -296.443 where: short stacking energy: -129.658 Base-Backbone interact. energy: 1.588 local terms energy: -178.841521 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -32.019 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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -438.731013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.731013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.458701 (E_RNA) where: Base-Base interactions energy: -285.460 where: short stacking energy: -141.019 Base-Backbone interact. energy: -1.210 local terms energy: -152.788646 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -335.801024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.801024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.671524 (E_RNA) where: Base-Base interactions energy: -187.381 where: short stacking energy: -92.859 Base-Backbone interact. energy: 4.342 local terms energy: -154.632206 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -5.704 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -331.899037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.899037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.739511 (E_RNA) where: Base-Base interactions energy: -182.896 where: short stacking energy: -94.221 Base-Backbone interact. energy: -0.589 local terms energy: -149.254074 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -807.591139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.591139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.361286 (E_RNA) where: Base-Base interactions energy: -566.815 where: short stacking energy: -232.402 Base-Backbone interact. energy: -0.455 local terms energy: -241.091203 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -66.932 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: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -759.743389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.743389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.818338 (E_RNA) where: Base-Base interactions energy: -511.641 where: short stacking energy: -200.711 Base-Backbone interact. energy: -1.773 local terms energy: -246.404503 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -55.024 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: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -720.885952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.885952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.104137 (E_RNA) where: Base-Base interactions energy: -497.074 where: short stacking energy: -191.134 Base-Backbone interact. energy: -0.876 local terms energy: -223.154575 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -51.319 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -662.328918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.328918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.753239 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -192.099 Base-Backbone interact. energy: -1.265 local terms energy: -221.293707 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -52.685 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: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -637.970675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.970675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.006420 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -158.396 Base-Backbone interact. energy: 0.411 local terms energy: -220.916384 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -39.010 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: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -559.073131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.757262 (E_RNA) where: Base-Base interactions energy: -355.631 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.558 local terms energy: -203.568020 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -41.768 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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -483.956589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.956589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.263136 (E_RNA) where: Base-Base interactions energy: -281.281 where: short stacking energy: -125.838 Base-Backbone interact. energy: -0.627 local terms energy: -202.354856 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -34.476 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -459.245804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.245804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.413245 (E_RNA) where: Base-Base interactions energy: -272.463 where: short stacking energy: -126.692 Base-Backbone interact. energy: -0.507 local terms energy: -186.443665 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -28.906 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -335.498843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.498843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.936606 (E_RNA) where: Base-Base interactions energy: -191.324 where: short stacking energy: -103.676 Base-Backbone interact. energy: -0.403 local terms energy: -148.209708 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 4.438 (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: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -313.713784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.713784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.131141 (E_RNA) where: Base-Base interactions energy: -182.432 where: short stacking energy: -101.830 Base-Backbone interact. energy: 1.433 local terms energy: -143.131846 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 10.417 (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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -815.084487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.084487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.398808 (E_RNA) where: Base-Base interactions energy: -556.674 where: short stacking energy: -222.558 Base-Backbone interact. energy: -0.652 local terms energy: -258.073217 where: bonds (distance) C4'-P energy: -53.405 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -741.361677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.361677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.552474 (E_RNA) where: Base-Base interactions energy: -492.934 where: short stacking energy: -202.443 Base-Backbone interact. energy: -1.464 local terms energy: -247.154507 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -699.529530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.529530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.671926 (E_RNA) where: Base-Base interactions energy: -479.399 where: short stacking energy: -196.380 Base-Backbone interact. energy: -1.370 local terms energy: -218.902033 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -688.699982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.699982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.154286 (E_RNA) where: Base-Base interactions energy: -448.123 where: short stacking energy: -212.220 Base-Backbone interact. energy: -1.283 local terms energy: -239.747911 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -63.807 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: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -631.344730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.344730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.601835 (E_RNA) where: Base-Base interactions energy: -413.164 where: short stacking energy: -183.159 Base-Backbone interact. energy: -1.020 local terms energy: -217.417874 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -54.525 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -583.309538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.309538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732077 (E_RNA) where: Base-Base interactions energy: -375.098 where: short stacking energy: -169.881 Base-Backbone interact. energy: -2.035 local terms energy: -206.598808 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -46.639 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: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -477.447598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.447598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.761440 (E_RNA) where: Base-Base interactions energy: -279.467 where: short stacking energy: -138.279 Base-Backbone interact. energy: 0.686 local terms energy: -198.980923 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -30.228 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -463.888285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.888285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.312260 (E_RNA) where: Base-Base interactions energy: -289.970 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.034 local terms energy: -174.308335 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -28.596 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -349.998546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.998546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.348504 (E_RNA) where: Base-Base interactions energy: -195.209 where: short stacking energy: -106.512 Base-Backbone interact. energy: 0.477 local terms energy: -157.616822 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 2.350 (S_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: -310.346261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.346261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.014441 (E_RNA) where: Base-Base interactions energy: -164.596 where: short stacking energy: -83.516 Base-Backbone interact. energy: -0.558 local terms energy: -148.861052 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -787.830310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.830310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.081713 (E_RNA) where: Base-Base interactions energy: -530.026 where: short stacking energy: -232.965 Base-Backbone interact. energy: 1.447 local terms energy: -259.502423 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -62.737 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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -792.981162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.981162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.357920 (E_RNA) where: Base-Base interactions energy: -537.519 where: short stacking energy: -224.903 Base-Backbone interact. energy: 0.225 local terms energy: -256.063481 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -68.871 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -732.450531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.450531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.738421 (E_RNA) where: Base-Base interactions energy: -493.196 where: short stacking energy: -190.055 Base-Backbone interact. energy: -0.617 local terms energy: -238.924762 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -50.330 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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -687.265771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.265771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.184362 (E_RNA) where: Base-Base interactions energy: -471.178 where: short stacking energy: -195.505 Base-Backbone interact. energy: 0.685 local terms energy: -217.691003 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -586.439263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.439263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023646 (E_RNA) where: Base-Base interactions energy: -375.593 where: short stacking energy: -154.621 Base-Backbone interact. energy: -2.064 local terms energy: -209.366484 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -35.894 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: 146 Temperature: 1.150000 Total energy: -616.300334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.300334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.474744 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -179.185 Base-Backbone interact. energy: -0.718 local terms energy: -204.580951 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -48.600 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: 146 Temperature: 1.200000 Total energy: -480.690616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.690616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.087639 (E_RNA) where: Base-Base interactions energy: -296.776 where: short stacking energy: -136.928 Base-Backbone interact. energy: 0.784 local terms energy: -185.095709 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -23.423 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: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -447.759673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.759673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.443694 (E_RNA) where: Base-Base interactions energy: -268.088 where: short stacking energy: -134.504 Base-Backbone interact. energy: 0.361 local terms energy: -180.716932 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -37.144 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -344.512953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.512953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.576310 (E_RNA) where: Base-Base interactions energy: -197.256 where: short stacking energy: -103.138 Base-Backbone interact. energy: 1.512 local terms energy: -152.831939 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -298.945166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.945166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.872147 (E_RNA) where: Base-Base interactions energy: -170.917 where: short stacking energy: -82.747 Base-Backbone interact. energy: -1.970 local terms energy: -131.985275 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: 3.474 Dist. restrs. and SS energy: 5.927 (S_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: 147 Temperature: 0.900000 Total energy: -774.227322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.227322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.690129 (E_RNA) where: Base-Base interactions energy: -541.564 where: short stacking energy: -223.279 Base-Backbone interact. energy: 3.014 local terms energy: -236.139902 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -59.338 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -812.161553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.161553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.356525 (E_RNA) where: Base-Base interactions energy: -557.839 where: short stacking energy: -226.745 Base-Backbone interact. energy: -0.491 local terms energy: -254.027193 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -70.108 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -716.032504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.032504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.239030 (E_RNA) where: Base-Base interactions energy: -468.158 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.964 local terms energy: -248.116525 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -703.392292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.392292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.636067 (E_RNA) where: Base-Base interactions energy: -490.409 where: short stacking energy: -180.829 Base-Backbone interact. energy: -0.413 local terms energy: -212.814160 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -596.788460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.788460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923586 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -167.426 Base-Backbone interact. energy: -1.269 local terms energy: -207.541649 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -39.546 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: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -620.372351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.372351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.964787 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.142 local terms energy: -216.488999 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -495.960473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.960473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.179219 (E_RNA) where: Base-Base interactions energy: -288.413 where: short stacking energy: -126.535 Base-Backbone interact. energy: 0.307 local terms energy: -208.073784 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -27.729 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -467.463853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.463853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.702042 (E_RNA) where: Base-Base interactions energy: -281.627 where: short stacking energy: -133.689 Base-Backbone interact. energy: -1.181 local terms energy: -184.894064 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -33.329 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: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -360.302849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.302849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.098673 (E_RNA) where: Base-Base interactions energy: -196.561 where: short stacking energy: -105.570 Base-Backbone interact. energy: -1.468 local terms energy: -164.070137 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -317.168421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.168421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.645027 (E_RNA) where: Base-Base interactions energy: -178.622 where: short stacking energy: -88.038 Base-Backbone interact. energy: 0.543 local terms energy: -145.566536 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -771.675907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.675907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.384806 (E_RNA) where: Base-Base interactions energy: -518.582 where: short stacking energy: -220.813 Base-Backbone interact. energy: -0.725 local terms energy: -253.077983 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -801.452466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.452466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.564556 (E_RNA) where: Base-Base interactions energy: -538.352 where: short stacking energy: -231.875 Base-Backbone interact. energy: -1.147 local terms energy: -262.065314 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -729.622339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.622339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.386762 (E_RNA) where: Base-Base interactions energy: -512.328 where: short stacking energy: -201.101 Base-Backbone interact. energy: 4.910 local terms energy: -222.968218 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -50.308 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: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -661.627093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.627093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.149291 (E_RNA) where: Base-Base interactions energy: -446.711 where: short stacking energy: -192.447 Base-Backbone interact. energy: 0.583 local terms energy: -216.020912 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -644.668006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.668006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.357270 (E_RNA) where: Base-Base interactions energy: -437.427 where: short stacking energy: -178.306 Base-Backbone interact. energy: -0.944 local terms energy: -206.986481 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -551.870641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.870641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.316336 (E_RNA) where: Base-Base interactions energy: -356.323 where: short stacking energy: -148.480 Base-Backbone interact. energy: -2.107 local terms energy: -193.886556 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -30.483 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -481.297657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.297657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.975346 (E_RNA) where: Base-Base interactions energy: -291.913 where: short stacking energy: -147.548 Base-Backbone interact. energy: 0.041 local terms energy: -190.102815 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -33.817 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: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -462.110293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.110293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.826347 (E_RNA) where: Base-Base interactions energy: -278.279 where: short stacking energy: -124.832 Base-Backbone interact. energy: -1.237 local terms energy: -183.310937 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -31.470 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: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -345.166163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.166163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.454221 (E_RNA) where: Base-Base interactions energy: -193.558 where: short stacking energy: -110.244 Base-Backbone interact. energy: -1.697 local terms energy: -157.199258 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 7.288 (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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -303.765629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.765629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.685934 (E_RNA) where: Base-Base interactions energy: -168.079 where: short stacking energy: -81.043 Base-Backbone interact. energy: -2.516 local terms energy: -139.091310 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: 3.493 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -776.624409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.624409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.656300 (E_RNA) where: Base-Base interactions energy: -531.976 where: short stacking energy: -220.905 Base-Backbone interact. energy: 2.909 local terms energy: -247.589166 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -64.009 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -756.201024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.201024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.283513 (E_RNA) where: Base-Base interactions energy: -508.853 where: short stacking energy: -203.914 Base-Backbone interact. energy: -0.018 local terms energy: -247.411801 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -54.679 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: 149 Temperature: 1.000000 Total energy: -783.340067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.340067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.538847 (E_RNA) where: Base-Base interactions energy: -531.335 where: short stacking energy: -228.905 Base-Backbone interact. energy: 0.268 local terms energy: -252.471947 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -680.597965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.597965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.534997 (E_RNA) where: Base-Base interactions energy: -459.356 where: short stacking energy: -177.650 Base-Backbone interact. energy: -0.765 local terms energy: -221.413656 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -46.412 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -633.977930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.977930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.334840 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -172.757 Base-Backbone interact. energy: -3.333 local terms energy: -210.424707 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -51.970 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -557.473218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.473218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.355554 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -164.060 Base-Backbone interact. energy: 0.068 local terms energy: -190.965697 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -473.689711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.689711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.744128 (E_RNA) where: Base-Base interactions energy: -291.264 where: short stacking energy: -140.257 Base-Backbone interact. energy: -1.516 local terms energy: -180.964139 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -18.216 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: 149 Temperature: 1.250000 Total energy: -443.695960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.695960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.541973 (E_RNA) where: Base-Base interactions energy: -261.039 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.747 local terms energy: -182.755346 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -350.074488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.074488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.583842 (E_RNA) where: Base-Base interactions energy: -204.622 where: short stacking energy: -96.748 Base-Backbone interact. energy: -0.742 local terms energy: -146.220317 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -299.779425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.779425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.206186 (E_RNA) where: Base-Base interactions energy: -163.266 where: short stacking energy: -67.594 Base-Backbone interact. energy: -0.199 local terms energy: -138.741680 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: 3.847 Dist. restrs. and SS energy: 2.427 (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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -784.500014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.500014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.608895 (E_RNA) where: Base-Base interactions energy: -533.328 where: short stacking energy: -226.307 Base-Backbone interact. energy: 1.054 local terms energy: -252.335164 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -773.913777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.913777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.965023 (E_RNA) where: Base-Base interactions energy: -542.924 where: short stacking energy: -209.637 Base-Backbone interact. energy: -4.162 local terms energy: -227.878716 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -763.185435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.185435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.217333 (E_RNA) where: Base-Base interactions energy: -515.563 where: short stacking energy: -213.997 Base-Backbone interact. energy: -1.478 local terms energy: -246.176160 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -63.269 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: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -678.732816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.732816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.927649 (E_RNA) where: Base-Base interactions energy: -466.281 where: short stacking energy: -189.760 Base-Backbone interact. energy: 0.289 local terms energy: -212.935720 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -612.853994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.853994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.037468 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.829 local terms energy: -206.994481 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -43.070 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -560.353282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.353282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.799743 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -156.254 Base-Backbone interact. energy: -1.633 local terms energy: -196.334643 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -41.521 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: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -513.707785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.707785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.248653 (E_RNA) where: Base-Base interactions energy: -318.973 where: short stacking energy: -141.053 Base-Backbone interact. energy: -1.876 local terms energy: -193.399906 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -33.295 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -447.206310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.206310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.755064 (E_RNA) where: Base-Base interactions energy: -261.577 where: short stacking energy: -120.366 Base-Backbone interact. energy: -0.596 local terms energy: -185.582221 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -369.452757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.452757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.562470 (E_RNA) where: Base-Base interactions energy: -220.886 where: short stacking energy: -99.070 Base-Backbone interact. energy: 4.058 local terms energy: -152.734862 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -11.888 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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -330.625241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.625241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.495097 (E_RNA) where: Base-Base interactions energy: -178.777 where: short stacking energy: -99.335 Base-Backbone interact. energy: -0.622 local terms energy: -153.095574 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -784.526834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.526834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.651079 (E_RNA) where: Base-Base interactions energy: -537.044 where: short stacking energy: -228.657 Base-Backbone interact. energy: -0.960 local terms energy: -246.647750 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -66.103 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -766.736343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.736343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.461521 (E_RNA) where: Base-Base interactions energy: -533.347 where: short stacking energy: -205.652 Base-Backbone interact. energy: 0.196 local terms energy: -234.311152 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -53.213 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: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -772.637885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.637885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.235318 (E_RNA) where: Base-Base interactions energy: -510.785 where: short stacking energy: -223.017 Base-Backbone interact. energy: 0.851 local terms energy: -263.301433 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -74.521 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -665.977843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.977843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.599255 (E_RNA) where: Base-Base interactions energy: -457.585 where: short stacking energy: -197.849 Base-Backbone interact. energy: -0.729 local terms energy: -208.285325 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -40.560 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -615.565636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.565636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.969731 (E_RNA) where: Base-Base interactions energy: -390.439 where: short stacking energy: -177.018 Base-Backbone interact. energy: -0.425 local terms energy: -225.105506 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -501.445474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.445474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.612532 (E_RNA) where: Base-Base interactions energy: -316.975 where: short stacking energy: -151.461 Base-Backbone interact. energy: 0.523 local terms energy: -186.161042 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -548.228719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.228719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.020901 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.649 local terms energy: -184.991076 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -437.099419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.099419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.720071 (E_RNA) where: Base-Base interactions energy: -256.480 where: short stacking energy: -114.159 Base-Backbone interact. energy: -0.690 local terms energy: -180.550224 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -381.421311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.421311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.863352 (E_RNA) where: Base-Base interactions energy: -212.395 where: short stacking energy: -96.422 Base-Backbone interact. energy: -1.720 local terms energy: -167.748032 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -16.334 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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -330.212707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.212707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.454385 (E_RNA) where: Base-Base interactions energy: -178.647 where: short stacking energy: -87.548 Base-Backbone interact. energy: -1.819 local terms energy: -151.988341 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 2.242 (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: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -753.374302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.374302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.501407 (E_RNA) where: Base-Base interactions energy: -516.889 where: short stacking energy: -217.542 Base-Backbone interact. energy: -0.384 local terms energy: -236.228294 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -53.438 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -760.026088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.026088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.322080 (E_RNA) where: Base-Base interactions energy: -515.681 where: short stacking energy: -211.677 Base-Backbone interact. energy: -1.795 local terms energy: -242.846403 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -54.768 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -775.864792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.864792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.254530 (E_RNA) where: Base-Base interactions energy: -533.291 where: short stacking energy: -224.903 Base-Backbone interact. energy: -0.225 local terms energy: -242.737943 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -65.932 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -690.459786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.459786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.832975 (E_RNA) where: Base-Base interactions energy: -465.290 where: short stacking energy: -192.031 Base-Backbone interact. energy: 0.633 local terms energy: -226.176049 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -51.198 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -620.434012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.434012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.226838 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -177.787 Base-Backbone interact. energy: -0.486 local terms energy: -196.564966 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -487.074663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.074663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.800826 (E_RNA) where: Base-Base interactions energy: -281.360 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.453 local terms energy: -205.987931 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -486.941687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.941687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.847509 (E_RNA) where: Base-Base interactions energy: -304.516 where: short stacking energy: -128.927 Base-Backbone interact. energy: 0.527 local terms energy: -183.858440 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -434.611194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.611194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.063233 (E_RNA) where: Base-Base interactions energy: -270.505 where: short stacking energy: -126.360 Base-Backbone interact. energy: -0.561 local terms energy: -163.996506 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -21.374 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: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -368.083503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.083503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.143585 (E_RNA) where: Base-Base interactions energy: -221.480 where: short stacking energy: -104.331 Base-Backbone interact. energy: 0.766 local terms energy: -147.429095 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -327.690017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.690017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.241605 (E_RNA) where: Base-Base interactions energy: -173.730 where: short stacking energy: -78.913 Base-Backbone interact. energy: 1.067 local terms energy: -155.578576 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -12.139 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: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -776.694856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.694856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.400409 (E_RNA) where: Base-Base interactions energy: -531.621 where: short stacking energy: -211.635 Base-Backbone interact. energy: -1.083 local terms energy: -244.696544 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -59.809 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: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -758.793018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.793018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.138414 (E_RNA) where: Base-Base interactions energy: -502.372 where: short stacking energy: -203.459 Base-Backbone interact. energy: -0.536 local terms energy: -256.230034 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -59.412 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -765.183391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.183391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.224927 (E_RNA) where: Base-Base interactions energy: -530.392 where: short stacking energy: -210.640 Base-Backbone interact. energy: -1.298 local terms energy: -233.534606 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -59.700 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -710.889753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.889753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.061147 (E_RNA) where: Base-Base interactions energy: -474.118 where: short stacking energy: -206.705 Base-Backbone interact. energy: 1.589 local terms energy: -238.531867 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -51.297 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: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -617.400408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.400408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.466565 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.236 local terms energy: -208.484121 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -40.056 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: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -511.789110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.789110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.880616 (E_RNA) where: Base-Base interactions energy: -303.339 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.794 local terms energy: -207.747358 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -451.732066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.732066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.759632 (E_RNA) where: Base-Base interactions energy: -276.531 where: short stacking energy: -131.337 Base-Backbone interact. energy: -1.535 local terms energy: -174.693303 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -442.318192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.318192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.601145 (E_RNA) where: Base-Base interactions energy: -270.195 where: short stacking energy: -134.104 Base-Backbone interact. energy: -0.269 local terms energy: -172.137641 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -387.170109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.170109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.319882 (E_RNA) where: Base-Base interactions energy: -222.306 where: short stacking energy: -105.464 Base-Backbone interact. energy: -1.024 local terms energy: -163.990056 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -22.045 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -304.998775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.998775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.310902 (E_RNA) where: Base-Base interactions energy: -152.182 where: short stacking energy: -79.055 Base-Backbone interact. energy: 1.779 local terms energy: -158.907768 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 4.312 (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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -777.006577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.006577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.094160 (E_RNA) where: Base-Base interactions energy: -539.450 where: short stacking energy: -220.378 Base-Backbone interact. energy: -3.408 local terms energy: -234.236418 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -57.132 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: 154 Temperature: 0.950000 Total energy: -756.504104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.504104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.012178 (E_RNA) where: Base-Base interactions energy: -512.352 where: short stacking energy: -227.200 Base-Backbone interact. energy: 1.972 local terms energy: -246.632134 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -723.685758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.685758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.105279 (E_RNA) where: Base-Base interactions energy: -478.063 where: short stacking energy: -214.456 Base-Backbone interact. energy: 0.061 local terms energy: -246.102826 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -762.876455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.876455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.893626 (E_RNA) where: Base-Base interactions energy: -509.989 where: short stacking energy: -229.992 Base-Backbone interact. energy: -1.093 local terms energy: -251.811580 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -71.967 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -641.687750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.687750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.719273 (E_RNA) where: Base-Base interactions energy: -436.036 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.933 local terms energy: -204.750754 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -45.881 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: 154 Temperature: 1.150000 Total energy: -496.245525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.245525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.914178 (E_RNA) where: Base-Base interactions energy: -301.859 where: short stacking energy: -137.728 Base-Backbone interact. energy: 0.627 local terms energy: -195.682405 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -450.737593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.737593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.519787 (E_RNA) where: Base-Base interactions energy: -279.427 where: short stacking energy: -131.741 Base-Backbone interact. energy: -1.517 local terms energy: -170.574929 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -468.835479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.835479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.068056 (E_RNA) where: Base-Base interactions energy: -289.300 where: short stacking energy: -127.769 Base-Backbone interact. energy: -1.442 local terms energy: -178.326319 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -34.037 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -329.146490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.146490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.924836 (E_RNA) where: Base-Base interactions energy: -180.424 where: short stacking energy: -103.302 Base-Backbone interact. energy: -1.236 local terms energy: -151.265239 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -340.351332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.351332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.519884 (E_RNA) where: Base-Base interactions energy: -186.050 where: short stacking energy: -83.399 Base-Backbone interact. energy: 0.099 local terms energy: -155.569226 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -781.964370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.964370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.020482 (E_RNA) where: Base-Base interactions energy: -543.059 where: short stacking energy: -220.696 Base-Backbone interact. energy: 0.200 local terms energy: -239.161667 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -57.491 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -748.659207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.659207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.007671 (E_RNA) where: Base-Base interactions energy: -497.196 where: short stacking energy: -214.006 Base-Backbone interact. energy: 0.372 local terms energy: -252.183033 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -64.152 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -708.121498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.121498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.994108 (E_RNA) where: Base-Base interactions energy: -478.126 where: short stacking energy: -212.070 Base-Backbone interact. energy: 0.651 local terms energy: -231.519215 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -56.833 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -732.050954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.050954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.148498 (E_RNA) where: Base-Base interactions energy: -492.695 where: short stacking energy: -218.817 Base-Backbone interact. energy: -2.214 local terms energy: -238.238949 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -629.382995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.382995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.091039 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -181.032 Base-Backbone interact. energy: -1.072 local terms energy: -212.113224 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -486.865601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.865601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.046197 (E_RNA) where: Base-Base interactions energy: -293.967 where: short stacking energy: -141.475 Base-Backbone interact. energy: 2.336 local terms energy: -195.415821 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -491.474172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.474172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.341161 (E_RNA) where: Base-Base interactions energy: -280.658 where: short stacking energy: -130.725 Base-Backbone interact. energy: 0.129 local terms energy: -211.811348 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -41.054 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: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -459.023383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.023383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.531357 (E_RNA) where: Base-Base interactions energy: -275.909 where: short stacking energy: -114.783 Base-Backbone interact. energy: -1.254 local terms energy: -182.368622 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -29.883 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -386.436824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.436824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.633891 (E_RNA) where: Base-Base interactions energy: -227.876 where: short stacking energy: -96.129 Base-Backbone interact. energy: 2.074 local terms energy: -160.831777 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -11.859 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: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -338.406737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.406737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.576370 (E_RNA) where: Base-Base interactions energy: -189.173 where: short stacking energy: -81.045 Base-Backbone interact. energy: -2.050 local terms energy: -147.352622 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -6.860 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: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -776.514527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.514527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.806045 (E_RNA) where: Base-Base interactions energy: -526.446 where: short stacking energy: -213.453 Base-Backbone interact. energy: -1.565 local terms energy: -248.795254 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -60.038 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -730.080099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.080099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.467843 (E_RNA) where: Base-Base interactions energy: -498.716 where: short stacking energy: -205.069 Base-Backbone interact. energy: -1.116 local terms energy: -230.635680 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -747.904132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.904132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.215167 (E_RNA) where: Base-Base interactions energy: -501.943 where: short stacking energy: -207.131 Base-Backbone interact. energy: -1.733 local terms energy: -245.539091 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -70.652 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -685.379741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.379741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.461729 (E_RNA) where: Base-Base interactions energy: -460.724 where: short stacking energy: -195.552 Base-Backbone interact. energy: -0.277 local terms energy: -224.460509 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -637.315495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.315495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.607316 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -196.209 Base-Backbone interact. energy: -0.396 local terms energy: -215.604383 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -50.731 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: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -515.045237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.045237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.597452 (E_RNA) where: Base-Base interactions energy: -316.155 where: short stacking energy: -137.008 Base-Backbone interact. energy: -1.248 local terms energy: -198.194529 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -467.742596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.742596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.913469 (E_RNA) where: Base-Base interactions energy: -292.899 where: short stacking energy: -126.622 Base-Backbone interact. energy: -1.621 local terms energy: -173.393273 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -29.186 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -444.422679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.422679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.612955 (E_RNA) where: Base-Base interactions energy: -265.248 where: short stacking energy: -123.339 Base-Backbone interact. energy: -1.065 local terms energy: -178.300098 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -19.609 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: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -368.865004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.865004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.088770 (E_RNA) where: Base-Base interactions energy: -213.715 where: short stacking energy: -109.044 Base-Backbone interact. energy: -1.320 local terms energy: -154.053630 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -11.357 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -341.362411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.362411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.511574 (E_RNA) where: Base-Base interactions energy: -183.760 where: short stacking energy: -83.742 Base-Backbone interact. energy: 3.877 local terms energy: -161.629008 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -6.068 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: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -774.176186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.176186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.162220 (E_RNA) where: Base-Base interactions energy: -522.163 where: short stacking energy: -210.842 Base-Backbone interact. energy: -3.018 local terms energy: -249.980513 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -777.565789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.565789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.565789 (E_RNA) where: Base-Base interactions energy: -521.686 where: short stacking energy: -230.633 Base-Backbone interact. energy: -1.061 local terms energy: -254.818612 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -69.850 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -721.975901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.975901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.183160 (E_RNA) where: Base-Base interactions energy: -480.774 where: short stacking energy: -215.016 Base-Backbone interact. energy: -0.350 local terms energy: -241.058901 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -63.027 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -670.054286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.054286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.457270 (E_RNA) where: Base-Base interactions energy: -452.969 where: short stacking energy: -184.150 Base-Backbone interact. energy: -1.025 local terms energy: -216.462390 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -608.056778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.056778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.268955 (E_RNA) where: Base-Base interactions energy: -387.577 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.368 local terms energy: -220.323473 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -45.519 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: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -518.195365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.195365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.348685 (E_RNA) where: Base-Base interactions energy: -322.728 where: short stacking energy: -153.818 Base-Backbone interact. energy: 2.289 local terms energy: -197.910200 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -476.662649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.662649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.853537 (E_RNA) where: Base-Base interactions energy: -283.737 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.296 local terms energy: -192.821180 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -17.524 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -445.672328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.672328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.168762 (E_RNA) where: Base-Base interactions energy: -285.886 where: short stacking energy: -138.704 Base-Backbone interact. energy: 0.108 local terms energy: -160.390211 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -22.747 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: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -368.373133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.373133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.170222 (E_RNA) where: Base-Base interactions energy: -198.986 where: short stacking energy: -106.415 Base-Backbone interact. energy: -0.393 local terms energy: -169.791301 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -350.710770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.710770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.055845 (E_RNA) where: Base-Base interactions energy: -200.785 where: short stacking energy: -78.917 Base-Backbone interact. energy: -1.236 local terms energy: -149.035040 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -5.531 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -775.632458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.632458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.110077 (E_RNA) where: Base-Base interactions energy: -528.645 where: short stacking energy: -217.080 Base-Backbone interact. energy: -1.114 local terms energy: -246.351712 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -778.782201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.782201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.801931 (E_RNA) where: Base-Base interactions energy: -530.264 where: short stacking energy: -223.489 Base-Backbone interact. energy: -2.416 local terms energy: -246.121825 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -72.917 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: 158 Temperature: 1.000000 Total energy: -684.376765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.376765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.678249 (E_RNA) where: Base-Base interactions energy: -462.511 where: short stacking energy: -188.910 Base-Backbone interact. energy: 0.695 local terms energy: -222.861570 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -41.405 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: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -690.797550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.797550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.076706 (E_RNA) where: Base-Base interactions energy: -462.564 where: short stacking energy: -191.241 Base-Backbone interact. energy: -0.581 local terms energy: -227.931394 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -616.865006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.865006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.727193 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -172.776 Base-Backbone interact. energy: 0.917 local terms energy: -217.428845 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -510.701737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.701737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.796385 (E_RNA) where: Base-Base interactions energy: -316.142 where: short stacking energy: -152.284 Base-Backbone interact. energy: -1.501 local terms energy: -193.153557 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -36.636 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: 158 Temperature: 1.200000 Total energy: -452.267030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.267030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.699747 (E_RNA) where: Base-Base interactions energy: -278.910 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.278 local terms energy: -173.511752 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -458.350144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.350144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.444035 (E_RNA) where: Base-Base interactions energy: -284.962 where: short stacking energy: -130.912 Base-Backbone interact. energy: 1.871 local terms energy: -176.352499 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -376.259536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.259536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.791827 (E_RNA) where: Base-Base interactions energy: -204.119 where: short stacking energy: -95.333 Base-Backbone interact. energy: -2.597 local terms energy: -170.075438 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -20.169 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: 158 Temperature: 1.350000 Total energy: -343.051997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.051997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.360212 (E_RNA) where: Base-Base interactions energy: -192.466 where: short stacking energy: -86.262 Base-Backbone interact. energy: 4.674 local terms energy: -155.567769 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -6.038 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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -780.984661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.984661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.152299 (E_RNA) where: Base-Base interactions energy: -542.242 where: short stacking energy: -221.925 Base-Backbone interact. energy: -0.959 local terms energy: -237.951535 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -57.439 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: 159 Temperature: 0.950000 Total energy: -787.742009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.742009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.150112 (E_RNA) where: Base-Base interactions energy: -533.405 where: short stacking energy: -224.035 Base-Backbone interact. energy: -1.062 local terms energy: -253.683617 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -69.983 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -671.626402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.626402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.081908 (E_RNA) where: Base-Base interactions energy: -450.862 where: short stacking energy: -197.394 Base-Backbone interact. energy: -0.035 local terms energy: -221.184418 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -713.104299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.104299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.006129 (E_RNA) where: Base-Base interactions energy: -490.656 where: short stacking energy: -201.910 Base-Backbone interact. energy: -1.367 local terms energy: -221.982710 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -57.751 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -637.247867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.247867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.748413 (E_RNA) where: Base-Base interactions energy: -408.686 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.508 local terms energy: -228.554426 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -46.470 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: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -506.952414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.952414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.170720 (E_RNA) where: Base-Base interactions energy: -322.290 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.850 local terms energy: -184.030609 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -485.876460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.876460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.236124 (E_RNA) where: Base-Base interactions energy: -302.673 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.936 local terms energy: -182.627535 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -27.559 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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -441.020566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.020566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.636786 (E_RNA) where: Base-Base interactions energy: -270.555 where: short stacking energy: -137.660 Base-Backbone interact. energy: -1.368 local terms energy: -169.713365 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -35.299 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: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -376.258004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.258004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.857775 (E_RNA) where: Base-Base interactions energy: -233.601 where: short stacking energy: -122.625 Base-Backbone interact. energy: 2.463 local terms energy: -145.719483 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -15.476 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: 159 Temperature: 1.350000 Total energy: -328.899334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.899334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.386615 (E_RNA) where: Base-Base interactions energy: -193.854 where: short stacking energy: -90.375 Base-Backbone interact. energy: -0.413 local terms energy: -135.119540 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -15.649 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: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -787.268247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.268247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.866662 (E_RNA) where: Base-Base interactions energy: -530.550 where: short stacking energy: -220.293 Base-Backbone interact. energy: -0.355 local terms energy: -256.962399 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -69.646 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -789.261174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.261174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.760416 (E_RNA) where: Base-Base interactions energy: -528.144 where: short stacking energy: -215.559 Base-Backbone interact. energy: -0.728 local terms energy: -260.887955 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -717.043337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.043337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.901279 (E_RNA) where: Base-Base interactions energy: -485.940 where: short stacking energy: -208.650 Base-Backbone interact. energy: -1.288 local terms energy: -230.673776 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -60.889 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -679.967854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.967854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.270215 (E_RNA) where: Base-Base interactions energy: -440.944 where: short stacking energy: -186.235 Base-Backbone interact. energy: 0.419 local terms energy: -239.745182 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -47.244 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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -625.770493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.770493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.734930 (E_RNA) where: Base-Base interactions energy: -428.972 where: short stacking energy: -184.078 Base-Backbone interact. energy: -0.723 local terms energy: -197.039890 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -43.540 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: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -553.168675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.168675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.920392 (E_RNA) where: Base-Base interactions energy: -338.619 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.351 local terms energy: -214.949644 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -518.008147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.008147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.744105 (E_RNA) where: Base-Base interactions energy: -310.028 where: short stacking energy: -148.111 Base-Backbone interact. energy: -0.493 local terms energy: -208.223883 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -431.104515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.104515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.520867 (E_RNA) where: Base-Base interactions energy: -252.506 where: short stacking energy: -126.787 Base-Backbone interact. energy: 2.189 local terms energy: -182.203881 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -409.915174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.915174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.402487 (E_RNA) where: Base-Base interactions energy: -260.625 where: short stacking energy: -113.529 Base-Backbone interact. energy: 3.181 local terms energy: -152.958730 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -22.413 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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -351.150861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.150861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.169625 (E_RNA) where: Base-Base interactions energy: -213.366 where: short stacking energy: -96.818 Base-Backbone interact. energy: -0.028 local terms energy: -137.775999 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -795.570202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.570202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.590170 (E_RNA) where: Base-Base interactions energy: -541.065 where: short stacking energy: -230.433 Base-Backbone interact. energy: -1.149 local terms energy: -253.376227 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -66.400 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -771.007760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.007760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.911717 (E_RNA) where: Base-Base interactions energy: -527.858 where: short stacking energy: -209.262 Base-Backbone interact. energy: -0.592 local terms energy: -243.462379 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -729.829962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.829962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.234157 (E_RNA) where: Base-Base interactions energy: -493.029 where: short stacking energy: -214.888 Base-Backbone interact. energy: -1.597 local terms energy: -237.608833 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -679.511922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.511922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.240441 (E_RNA) where: Base-Base interactions energy: -450.029 where: short stacking energy: -194.309 Base-Backbone interact. energy: -1.096 local terms energy: -229.115823 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -599.052050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.052050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.579752 (E_RNA) where: Base-Base interactions energy: -387.656 where: short stacking energy: -161.662 Base-Backbone interact. energy: -1.556 local terms energy: -210.367929 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -42.410 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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -575.818466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.818466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.524060 (E_RNA) where: Base-Base interactions energy: -368.994 where: short stacking energy: -168.969 Base-Backbone interact. energy: 0.441 local terms energy: -207.971204 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -44.883 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: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -473.531877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.531877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.191922 (E_RNA) where: Base-Base interactions energy: -282.557 where: short stacking energy: -123.775 Base-Backbone interact. energy: 0.819 local terms energy: -193.454071 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -453.665446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.665446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.353252 (E_RNA) where: Base-Base interactions energy: -279.735 where: short stacking energy: -147.499 Base-Backbone interact. energy: 0.347 local terms energy: -174.965141 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -394.840330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.840330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.940236 (E_RNA) where: Base-Base interactions energy: -251.249 where: short stacking energy: -121.249 Base-Backbone interact. energy: 0.041 local terms energy: -144.732038 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -357.602842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.602842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.780214 (E_RNA) where: Base-Base interactions energy: -197.668 where: short stacking energy: -93.776 Base-Backbone interact. energy: 1.642 local terms energy: -161.754301 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -16.253 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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -797.109972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.109972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.634279 (E_RNA) where: Base-Base interactions energy: -542.176 where: short stacking energy: -222.462 Base-Backbone interact. energy: -2.669 local terms energy: -252.788874 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -63.566 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -751.336899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.336899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.574227 (E_RNA) where: Base-Base interactions energy: -511.200 where: short stacking energy: -208.150 Base-Backbone interact. energy: -0.276 local terms energy: -240.098675 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -59.100 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: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -759.747565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.747565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.076866 (E_RNA) where: Base-Base interactions energy: -522.796 where: short stacking energy: -213.150 Base-Backbone interact. energy: 7.720 local terms energy: -245.001155 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -60.314 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: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -652.118764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.118764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.445929 (E_RNA) where: Base-Base interactions energy: -436.793 where: short stacking energy: -182.690 Base-Backbone interact. energy: 0.808 local terms energy: -216.460706 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -618.022024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.022024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.972004 (E_RNA) where: Base-Base interactions energy: -395.096 where: short stacking energy: -179.619 Base-Backbone interact. energy: 1.087 local terms energy: -224.963144 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -547.357588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.636301 (E_RNA) where: Base-Base interactions energy: -355.742 where: short stacking energy: -142.954 Base-Backbone interact. energy: -2.057 local terms energy: -189.837669 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -482.473471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.473471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.778082 (E_RNA) where: Base-Base interactions energy: -285.268 where: short stacking energy: -116.644 Base-Backbone interact. energy: 3.513 local terms energy: -201.023487 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -405.618364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.618364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.049831 (E_RNA) where: Base-Base interactions energy: -262.032 where: short stacking energy: -134.478 Base-Backbone interact. energy: -1.215 local terms energy: -142.802715 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -382.279040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.279040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.784478 (E_RNA) where: Base-Base interactions energy: -231.444 where: short stacking energy: -107.110 Base-Backbone interact. energy: -1.190 local terms energy: -151.150684 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -353.658493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.658493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.893723 (E_RNA) where: Base-Base interactions energy: -205.482 where: short stacking energy: -102.260 Base-Backbone interact. energy: -0.448 local terms energy: -147.963482 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -24.994 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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -805.114594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.114594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.338791 (E_RNA) where: Base-Base interactions energy: -545.524 where: short stacking energy: -233.546 Base-Backbone interact. energy: -1.201 local terms energy: -258.613276 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -70.624 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: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -760.824507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.824507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.225180 (E_RNA) where: Base-Base interactions energy: -528.069 where: short stacking energy: -208.652 Base-Backbone interact. energy: 1.933 local terms energy: -235.089228 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -61.235 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -746.373086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.373086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.674597 (E_RNA) where: Base-Base interactions energy: -519.348 where: short stacking energy: -215.363 Base-Backbone interact. energy: -1.205 local terms energy: -226.121103 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -57.516 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -636.710679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.710679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.109223 (E_RNA) where: Base-Base interactions energy: -409.454 where: short stacking energy: -181.682 Base-Backbone interact. energy: -0.462 local terms energy: -227.192623 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -52.310 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: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -658.599797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.599797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.794343 (E_RNA) where: Base-Base interactions energy: -453.956 where: short stacking energy: -179.452 Base-Backbone interact. energy: 0.709 local terms energy: -205.547653 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -492.105936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.105936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.564729 (E_RNA) where: Base-Base interactions energy: -303.181 where: short stacking energy: -151.047 Base-Backbone interact. energy: -2.968 local terms energy: -187.414875 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -488.073700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.073700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.131933 (E_RNA) where: Base-Base interactions energy: -303.343 where: short stacking energy: -132.265 Base-Backbone interact. energy: 0.063 local terms energy: -184.851647 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -32.528 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: 163 Temperature: 1.250000 Total energy: -407.517808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.517808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.020206 (E_RNA) where: Base-Base interactions energy: -235.337 where: short stacking energy: -117.049 Base-Backbone interact. energy: -0.584 local terms energy: -172.099228 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -387.836038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.836038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.526159 (E_RNA) where: Base-Base interactions energy: -231.963 where: short stacking energy: -107.834 Base-Backbone interact. energy: 5.069 local terms energy: -167.632798 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -359.634957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.634957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.132911 (E_RNA) where: Base-Base interactions energy: -193.511 where: short stacking energy: -96.231 Base-Backbone interact. energy: -1.771 local terms energy: -164.850998 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -20.406 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -787.722901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.722901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.803259 (E_RNA) where: Base-Base interactions energy: -518.245 where: short stacking energy: -212.644 Base-Backbone interact. energy: -0.400 local terms energy: -269.158793 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -791.316948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.316948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.640249 (E_RNA) where: Base-Base interactions energy: -537.272 where: short stacking energy: -209.726 Base-Backbone interact. energy: -1.368 local terms energy: -254.000879 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -727.014095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.014095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.911998 (E_RNA) where: Base-Base interactions energy: -494.633 where: short stacking energy: -199.351 Base-Backbone interact. energy: -1.602 local terms energy: -231.676055 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -62.345 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -642.633011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.633011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.124321 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -187.668 Base-Backbone interact. energy: -2.106 local terms energy: -225.619510 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -659.183525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.183525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.814042 (E_RNA) where: Base-Base interactions energy: -450.930 where: short stacking energy: -194.928 Base-Backbone interact. energy: -0.278 local terms energy: -208.606058 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -493.617591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.617591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.713943 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -143.131 Base-Backbone interact. energy: -1.086 local terms energy: -197.357979 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -32.877 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: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -488.338749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.338749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.311481 (E_RNA) where: Base-Base interactions energy: -305.799 where: short stacking energy: -120.593 Base-Backbone interact. energy: 0.380 local terms energy: -183.892462 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -411.186802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.186802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.355647 (E_RNA) where: Base-Base interactions energy: -248.797 where: short stacking energy: -113.644 Base-Backbone interact. energy: -0.425 local terms energy: -162.133405 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -17.516 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -409.515322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.515322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.241256 (E_RNA) where: Base-Base interactions energy: -242.531 where: short stacking energy: -106.405 Base-Backbone interact. energy: 1.802 local terms energy: -173.512615 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -334.711708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.711708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.923454 (E_RNA) where: Base-Base interactions energy: -207.539 where: short stacking energy: -96.820 Base-Backbone interact. energy: 2.982 local terms energy: -130.366686 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: 1.758 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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -797.063126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.063126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.293273 (E_RNA) where: Base-Base interactions energy: -543.143 where: short stacking energy: -230.663 Base-Backbone interact. energy: -0.071 local terms energy: -254.078843 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -65.833 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: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -785.690206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.690206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.741971 (E_RNA) where: Base-Base interactions energy: -544.054 where: short stacking energy: -234.712 Base-Backbone interact. energy: -0.261 local terms energy: -241.427256 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -58.115 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: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -737.757476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.757476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.628106 (E_RNA) where: Base-Base interactions energy: -500.801 where: short stacking energy: -195.183 Base-Backbone interact. energy: -0.225 local terms energy: -237.601650 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -654.907127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.907127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.130885 (E_RNA) where: Base-Base interactions energy: -436.584 where: short stacking energy: -170.015 Base-Backbone interact. energy: 0.602 local terms energy: -220.148702 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -608.413294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.413294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.673692 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -174.484 Base-Backbone interact. energy: -0.693 local terms energy: -214.518695 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -524.864698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.864698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.306890 (E_RNA) where: Base-Base interactions energy: -325.837 where: short stacking energy: -142.777 Base-Backbone interact. energy: 1.577 local terms energy: -201.046337 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -28.920 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: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -491.403720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.403720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.626387 (E_RNA) where: Base-Base interactions energy: -299.491 where: short stacking energy: -139.726 Base-Backbone interact. energy: 2.136 local terms energy: -194.271916 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -26.980 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: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -394.324330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.324330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.496276 (E_RNA) where: Base-Base interactions energy: -236.234 where: short stacking energy: -100.421 Base-Backbone interact. energy: -0.468 local terms energy: -157.793749 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -5.857 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -395.093334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.093334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.456954 (E_RNA) where: Base-Base interactions energy: -236.306 where: short stacking energy: -103.575 Base-Backbone interact. energy: -0.986 local terms energy: -160.165342 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -371.543354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.543354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.174101 (E_RNA) where: Base-Base interactions energy: -210.306 where: short stacking energy: -93.653 Base-Backbone interact. energy: -0.506 local terms energy: -161.361914 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -16.243 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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -805.533861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.533861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.175409 (E_RNA) where: Base-Base interactions energy: -557.869 where: short stacking energy: -220.254 Base-Backbone interact. energy: -1.104 local terms energy: -247.202372 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -63.505 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: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -783.108292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.108292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.406785 (E_RNA) where: Base-Base interactions energy: -536.069 where: short stacking energy: -219.388 Base-Backbone interact. energy: -0.540 local terms energy: -246.797285 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -65.903 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: 166 Temperature: 1.000000 Total energy: -728.474974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.474974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.692130 (E_RNA) where: Base-Base interactions energy: -475.916 where: short stacking energy: -184.085 Base-Backbone interact. energy: -2.254 local terms energy: -250.522409 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -58.518 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -691.421783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.421783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.124977 (E_RNA) where: Base-Base interactions energy: -479.303 where: short stacking energy: -186.490 Base-Backbone interact. energy: 2.051 local terms energy: -214.873562 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -638.758177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.758177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.032157 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -191.136 Base-Backbone interact. energy: -0.304 local terms energy: -214.399913 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -48.785 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -557.260961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.260961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.653508 (E_RNA) where: Base-Base interactions energy: -347.668 where: short stacking energy: -160.598 Base-Backbone interact. energy: -2.169 local terms energy: -207.816539 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -34.995 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -456.627490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.627490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.954794 (E_RNA) where: Base-Base interactions energy: -279.390 where: short stacking energy: -118.304 Base-Backbone interact. energy: -0.298 local terms energy: -177.266998 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -17.840 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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -461.525262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.525262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.966194 (E_RNA) where: Base-Base interactions energy: -295.390 where: short stacking energy: -118.267 Base-Backbone interact. energy: 1.415 local terms energy: -167.991415 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -365.209501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.209501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.764562 (E_RNA) where: Base-Base interactions energy: -217.797 where: short stacking energy: -103.667 Base-Backbone interact. energy: 3.287 local terms energy: -151.253969 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -7.682 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -383.136829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.136829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.799262 (E_RNA) where: Base-Base interactions energy: -219.116 where: short stacking energy: -112.048 Base-Backbone interact. energy: 1.476 local terms energy: -166.158685 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -19.005 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -814.437045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.437045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.115337 (E_RNA) where: Base-Base interactions energy: -565.770 where: short stacking energy: -233.093 Base-Backbone interact. energy: -2.280 local terms energy: -247.065708 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -56.614 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: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -743.977190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.977190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.538000 (E_RNA) where: Base-Base interactions energy: -510.354 where: short stacking energy: -214.156 Base-Backbone interact. energy: -1.665 local terms energy: -232.518725 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -56.673 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: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -755.091739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.091739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.349394 (E_RNA) where: Base-Base interactions energy: -522.040 where: short stacking energy: -219.640 Base-Backbone interact. energy: 0.866 local terms energy: -234.175900 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -65.043 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -693.076404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.076404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.591451 (E_RNA) where: Base-Base interactions energy: -471.860 where: short stacking energy: -174.578 Base-Backbone interact. energy: -1.857 local terms energy: -220.874762 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -620.284097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.284097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.635553 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -171.622 Base-Backbone interact. energy: -1.011 local terms energy: -215.748276 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -52.444 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: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -493.632019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.632019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.272359 (E_RNA) where: Base-Base interactions energy: -296.051 where: short stacking energy: -130.245 Base-Backbone interact. energy: -0.034 local terms energy: -198.187117 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -448.468640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.468640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.585023 (E_RNA) where: Base-Base interactions energy: -282.838 where: short stacking energy: -107.584 Base-Backbone interact. energy: -1.229 local terms energy: -164.518165 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -7.253 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -463.050159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.050159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.372009 (E_RNA) where: Base-Base interactions energy: -290.061 where: short stacking energy: -127.167 Base-Backbone interact. energy: -2.089 local terms energy: -172.222072 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -360.402656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.402656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.557661 (E_RNA) where: Base-Base interactions energy: -204.453 where: short stacking energy: -101.456 Base-Backbone interact. energy: -0.581 local terms energy: -155.523730 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -12.582 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: 167 Temperature: 1.350000 Total energy: -392.179228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.179228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.198760 (E_RNA) where: Base-Base interactions energy: -241.582 where: short stacking energy: -114.777 Base-Backbone interact. energy: -0.689 local terms energy: -150.928382 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -21.207 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -799.569175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.569175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.650423 (E_RNA) where: Base-Base interactions energy: -563.538 where: short stacking energy: -226.350 Base-Backbone interact. energy: -1.310 local terms energy: -234.802069 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -62.016 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: 168 Temperature: 0.950000 Total energy: -749.722104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.722104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.852649 (E_RNA) where: Base-Base interactions energy: -495.205 where: short stacking energy: -205.169 Base-Backbone interact. energy: -1.799 local terms energy: -252.847835 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -61.361 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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -733.779869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.779869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.372657 (E_RNA) where: Base-Base interactions energy: -488.719 where: short stacking energy: -210.124 Base-Backbone interact. energy: 0.938 local terms energy: -246.591711 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -58.928 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: 168 Temperature: 1.050000 Total energy: -660.394137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.394137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.780703 (E_RNA) where: Base-Base interactions energy: -455.647 where: short stacking energy: -182.702 Base-Backbone interact. energy: 0.319 local terms energy: -205.453221 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -625.671395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.671395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.299914 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -196.477 Base-Backbone interact. energy: 0.711 local terms energy: -212.131299 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.206 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: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -501.577227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.577227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.895064 (E_RNA) where: Base-Base interactions energy: -321.043 where: short stacking energy: -144.369 Base-Backbone interact. energy: -1.053 local terms energy: -179.799283 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -27.614 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -460.717686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.717686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.889240 (E_RNA) where: Base-Base interactions energy: -285.118 where: short stacking energy: -140.734 Base-Backbone interact. energy: -1.263 local terms energy: -174.507960 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -32.190 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -455.305070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.305070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.485374 (E_RNA) where: Base-Base interactions energy: -276.603 where: short stacking energy: -115.084 Base-Backbone interact. energy: -1.678 local terms energy: -179.203878 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -435.617380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.617380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.110969 (E_RNA) where: Base-Base interactions energy: -271.531 where: short stacking energy: -117.829 Base-Backbone interact. energy: -2.023 local terms energy: -162.557229 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -338.062358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.062358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.100001 (E_RNA) where: Base-Base interactions energy: -186.449 where: short stacking energy: -91.682 Base-Backbone interact. energy: 1.441 local terms energy: -156.091922 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 3.038 (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: 169 Temperature: 0.900000 Total energy: -772.395260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.395260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.933449 (E_RNA) where: Base-Base interactions energy: -522.828 where: short stacking energy: -217.372 Base-Backbone interact. energy: -0.817 local terms energy: -249.288710 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -57.351 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -780.377145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.377145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.978612 (E_RNA) where: Base-Base interactions energy: -526.483 where: short stacking energy: -224.883 Base-Backbone interact. energy: -1.755 local terms energy: -252.741258 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -67.676 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -722.493294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.493294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.783270 (E_RNA) where: Base-Base interactions energy: -501.293 where: short stacking energy: -215.284 Base-Backbone interact. energy: 1.013 local terms energy: -223.503293 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -644.295208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.295208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.894663 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -173.716 Base-Backbone interact. energy: 0.535 local terms energy: -213.601853 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -39.958 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -628.576798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.576798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.967061 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -174.641 Base-Backbone interact. energy: -0.217 local terms energy: -210.487763 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -49.981 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: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -500.331216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.331216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.868763 (E_RNA) where: Base-Base interactions energy: -291.174 where: short stacking energy: -137.812 Base-Backbone interact. energy: -2.979 local terms energy: -206.716305 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -35.832 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: 169 Temperature: 1.200000 Total energy: -459.896422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.896422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.048801 (E_RNA) where: Base-Base interactions energy: -264.421 where: short stacking energy: -109.395 Base-Backbone interact. energy: -1.691 local terms energy: -193.937072 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -24.285 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -472.738892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.738892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.210836 (E_RNA) where: Base-Base interactions energy: -294.159 where: short stacking energy: -128.767 Base-Backbone interact. energy: -0.107 local terms energy: -178.944721 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -32.001 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -436.888785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.888785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.653539 (E_RNA) where: Base-Base interactions energy: -271.683 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.959 local terms energy: -165.011256 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -325.148465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.148465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.466370 (E_RNA) where: Base-Base interactions energy: -189.288 where: short stacking energy: -86.531 Base-Backbone interact. energy: -1.164 local terms energy: -135.014226 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: 3.343 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: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -805.496360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.496360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.642178 (E_RNA) where: Base-Base interactions energy: -537.961 where: short stacking energy: -229.552 Base-Backbone interact. energy: -2.970 local terms energy: -264.711039 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -73.458 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -758.223657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.223657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.378706 (E_RNA) where: Base-Base interactions energy: -516.508 where: short stacking energy: -216.569 Base-Backbone interact. energy: -0.548 local terms energy: -241.322844 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -57.434 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -741.704731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.704731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.251789 (E_RNA) where: Base-Base interactions energy: -493.438 where: short stacking energy: -219.599 Base-Backbone interact. energy: -0.562 local terms energy: -248.252435 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -64.201 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -687.167066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.167066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.044650 (E_RNA) where: Base-Base interactions energy: -458.325 where: short stacking energy: -178.128 Base-Backbone interact. energy: -0.994 local terms energy: -228.725692 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -601.397054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.397054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.646633 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.688 local terms energy: -201.837283 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 1.250 (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: 170 Temperature: 1.150000 Total energy: -482.909033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.909033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.504783 (E_RNA) where: Base-Base interactions energy: -286.334 where: short stacking energy: -129.845 Base-Backbone interact. energy: -0.265 local terms energy: -196.905272 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -32.617 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -449.772386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.772386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.101644 (E_RNA) where: Base-Base interactions energy: -289.850 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.320 local terms energy: -159.931731 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -19.675 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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -463.854851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.854851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.392485 (E_RNA) where: Base-Base interactions energy: -284.262 where: short stacking energy: -113.868 Base-Backbone interact. energy: 0.953 local terms energy: -181.083405 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -424.694405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.694405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.069661 (E_RNA) where: Base-Base interactions energy: -237.882 where: short stacking energy: -110.687 Base-Backbone interact. energy: -1.438 local terms energy: -185.749777 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -354.801462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.801462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.022181 (E_RNA) where: Base-Base interactions energy: -193.376 where: short stacking energy: -98.694 Base-Backbone interact. energy: 2.064 local terms energy: -163.710909 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -779.472609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.472609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.943376 (E_RNA) where: Base-Base interactions energy: -530.801 where: short stacking energy: -237.014 Base-Backbone interact. energy: -1.129 local terms energy: -248.013196 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -65.288 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -750.583797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.583797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.810077 (E_RNA) where: Base-Base interactions energy: -523.735 where: short stacking energy: -214.396 Base-Backbone interact. energy: 5.041 local terms energy: -232.115967 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -721.148098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.148098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.332629 (E_RNA) where: Base-Base interactions energy: -478.648 where: short stacking energy: -201.532 Base-Backbone interact. energy: -1.186 local terms energy: -241.497922 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -55.047 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -666.702531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.702531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.057017 (E_RNA) where: Base-Base interactions energy: -424.450 where: short stacking energy: -198.592 Base-Backbone interact. energy: -0.301 local terms energy: -242.305742 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -62.471 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: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -659.069302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.069302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.770999 (E_RNA) where: Base-Base interactions energy: -438.166 where: short stacking energy: -192.771 Base-Backbone interact. energy: 2.026 local terms energy: -223.630871 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -483.477946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.477946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.483919 (E_RNA) where: Base-Base interactions energy: -298.973 where: short stacking energy: -127.320 Base-Backbone interact. energy: -0.282 local terms energy: -185.228602 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -456.144020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.144020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.386525 (E_RNA) where: Base-Base interactions energy: -287.814 where: short stacking energy: -137.836 Base-Backbone interact. energy: -0.240 local terms energy: -168.333194 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -27.142 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: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -459.733470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.733470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.740253 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.613 local terms energy: -177.829739 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -445.806056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.806056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.868570 (E_RNA) where: Base-Base interactions energy: -264.906 where: short stacking energy: -112.767 Base-Backbone interact. energy: -1.793 local terms energy: -179.169189 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -29.000 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: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -284.730490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.730490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.780892 (E_RNA) where: Base-Base interactions energy: -146.686 where: short stacking energy: -85.552 Base-Backbone interact. energy: 0.515 local terms energy: -143.610460 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 5.050 (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: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -782.124779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.124779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.399975 (E_RNA) where: Base-Base interactions energy: -523.901 where: short stacking energy: -224.799 Base-Backbone interact. energy: -0.423 local terms energy: -258.075213 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -65.888 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: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -773.408093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.408093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.206850 (E_RNA) where: Base-Base interactions energy: -525.188 where: short stacking energy: -218.780 Base-Backbone interact. energy: -1.384 local terms energy: -247.634180 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -61.786 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: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -715.166856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.166856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.392140 (E_RNA) where: Base-Base interactions energy: -498.349 where: short stacking energy: -204.141 Base-Backbone interact. energy: -2.049 local terms energy: -214.993793 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -53.211 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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -652.390352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.390352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.703451 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -189.571 Base-Backbone interact. energy: -0.171 local terms energy: -236.385096 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -55.401 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: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -644.618772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.618772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.678770 (E_RNA) where: Base-Base interactions energy: -444.531 where: short stacking energy: -174.279 Base-Backbone interact. energy: 2.820 local terms energy: -202.968331 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -33.273 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -486.763527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.763527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.925839 (E_RNA) where: Base-Base interactions energy: -302.615 where: short stacking energy: -139.118 Base-Backbone interact. energy: -0.398 local terms energy: -183.913184 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -25.207 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -436.367455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.367455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.601254 (E_RNA) where: Base-Base interactions energy: -274.611 where: short stacking energy: -132.064 Base-Backbone interact. energy: -2.173 local terms energy: -159.816962 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -15.526 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: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -422.867002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.867002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.143141 (E_RNA) where: Base-Base interactions energy: -256.512 where: short stacking energy: -106.741 Base-Backbone interact. energy: -1.349 local terms energy: -165.282033 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -7.245 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -444.166755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.166755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.254127 (E_RNA) where: Base-Base interactions energy: -285.426 where: short stacking energy: -112.662 Base-Backbone interact. energy: -0.615 local terms energy: -158.213344 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -306.165686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.165686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.517204 (E_RNA) where: Base-Base interactions energy: -178.067 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.834 local terms energy: -132.615643 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: 2.213 Dist. restrs. and SS energy: 5.352 (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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -795.630124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.630124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.260694 (E_RNA) where: Base-Base interactions energy: -534.074 where: short stacking energy: -223.216 Base-Backbone interact. energy: -1.142 local terms energy: -261.044594 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -69.189 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: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -769.845788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.845788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.236942 (E_RNA) where: Base-Base interactions energy: -531.509 where: short stacking energy: -218.879 Base-Backbone interact. energy: 3.400 local terms energy: -242.128433 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -58.673 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: 173 Temperature: 1.000000 Total energy: -697.411345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.411345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.464634 (E_RNA) where: Base-Base interactions energy: -461.319 where: short stacking energy: -189.987 Base-Backbone interact. energy: -1.665 local terms energy: -234.481036 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -42.883 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -649.390633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.390633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.613264 (E_RNA) where: Base-Base interactions energy: -448.260 where: short stacking energy: -180.698 Base-Backbone interact. energy: 1.409 local terms energy: -203.762137 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -633.755642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.755642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.044184 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -186.279 Base-Backbone interact. energy: -0.771 local terms energy: -203.753778 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -473.207885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.207885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.415496 (E_RNA) where: Base-Base interactions energy: -292.784 where: short stacking energy: -155.800 Base-Backbone interact. energy: 0.948 local terms energy: -181.580112 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -28.688 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: 173 Temperature: 1.200000 Total energy: -394.680832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.680832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.051037 (E_RNA) where: Base-Base interactions energy: -223.651 where: short stacking energy: -103.692 Base-Backbone interact. energy: -1.877 local terms energy: -169.522493 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -460.732333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.732333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.925584 (E_RNA) where: Base-Base interactions energy: -271.428 where: short stacking energy: -110.132 Base-Backbone interact. energy: -0.503 local terms energy: -188.995495 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -22.361 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: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -359.359685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.359685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.235399 (E_RNA) where: Base-Base interactions energy: -223.027 where: short stacking energy: -116.152 Base-Backbone interact. energy: 0.031 local terms energy: -137.239044 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -339.380378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.380378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.085648 (E_RNA) where: Base-Base interactions energy: -191.165 where: short stacking energy: -97.222 Base-Backbone interact. energy: -0.693 local terms energy: -150.227283 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 2.705 (S_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: 174 Temperature: 0.900000 Total energy: -788.383198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.383198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.786384 (E_RNA) where: Base-Base interactions energy: -534.180 where: short stacking energy: -228.901 Base-Backbone interact. energy: 1.643 local terms energy: -256.248862 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -785.349691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.349691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.846422 (E_RNA) where: Base-Base interactions energy: -517.562 where: short stacking energy: -235.627 Base-Backbone interact. energy: -1.775 local terms energy: -266.508817 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -74.070 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -690.820226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.820226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.983205 (E_RNA) where: Base-Base interactions energy: -458.093 where: short stacking energy: -185.748 Base-Backbone interact. energy: 0.045 local terms energy: -232.935130 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -46.727 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: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -680.001624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.001624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.566863 (E_RNA) where: Base-Base interactions energy: -461.987 where: short stacking energy: -190.455 Base-Backbone interact. energy: -1.564 local terms energy: -217.015464 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -633.117903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.117903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.070822 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -175.099 Base-Backbone interact. energy: -1.376 local terms energy: -218.686396 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -51.637 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: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -512.334778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.334778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.915797 (E_RNA) where: Base-Base interactions energy: -323.685 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.709 local terms energy: -188.522214 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -500.443873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.443873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.575862 (E_RNA) where: Base-Base interactions energy: -331.554 where: short stacking energy: -139.013 Base-Backbone interact. energy: 1.260 local terms energy: -170.280941 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -378.262189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.262189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.610929 (E_RNA) where: Base-Base interactions energy: -211.874 where: short stacking energy: -108.885 Base-Backbone interact. energy: -2.214 local terms energy: -164.523338 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -12.046 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: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -372.620204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.620204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.789679 (E_RNA) where: Base-Base interactions energy: -219.191 where: short stacking energy: -102.347 Base-Backbone interact. energy: 1.355 local terms energy: -154.953710 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -13.960 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: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -341.087425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.087425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.295137 (E_RNA) where: Base-Base interactions energy: -183.456 where: short stacking energy: -85.545 Base-Backbone interact. energy: -0.715 local terms energy: -157.124488 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -7.452 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: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -785.485161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.485161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.975180 (E_RNA) where: Base-Base interactions energy: -537.539 where: short stacking energy: -211.144 Base-Backbone interact. energy: -2.925 local terms energy: -246.511132 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -779.774743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.774743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.196836 (E_RNA) where: Base-Base interactions energy: -536.489 where: short stacking energy: -223.834 Base-Backbone interact. energy: 0.167 local terms energy: -243.875107 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -70.681 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -685.741309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.741309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.960856 (E_RNA) where: Base-Base interactions energy: -448.986 where: short stacking energy: -189.503 Base-Backbone interact. energy: 0.062 local terms energy: -237.036441 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -52.661 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -662.006385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.006385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.093638 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -182.585 Base-Backbone interact. energy: -1.209 local terms energy: -225.225532 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -628.189741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.189741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.528731 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -186.757 Base-Backbone interact. energy: -1.332 local terms energy: -215.059713 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -45.530 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -540.069447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.069447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841092 (E_RNA) where: Base-Base interactions energy: -328.566 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.959 local terms energy: -211.316308 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -456.630375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.630375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.456399 (E_RNA) where: Base-Base interactions energy: -274.216 where: short stacking energy: -123.396 Base-Backbone interact. energy: -1.544 local terms energy: -181.696658 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -28.661 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: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -423.479020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.479020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.997818 (E_RNA) where: Base-Base interactions energy: -236.562 where: short stacking energy: -110.509 Base-Backbone interact. energy: -0.850 local terms energy: -187.586405 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 1.519 (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: 175 Temperature: 1.300000 Total energy: -378.536370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.536370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.640668 (E_RNA) where: Base-Base interactions energy: -220.855 where: short stacking energy: -95.422 Base-Backbone interact. energy: 0.951 local terms energy: -158.736200 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -359.551107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.551107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.988508 (E_RNA) where: Base-Base interactions energy: -204.315 where: short stacking energy: -87.572 Base-Backbone interact. energy: -2.095 local terms energy: -153.578419 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -25.328 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -810.264662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.264662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.564272 (E_RNA) where: Base-Base interactions energy: -544.016 where: short stacking energy: -243.472 Base-Backbone interact. energy: -0.436 local terms energy: -266.112096 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -72.271 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -773.453699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.453699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.099466 (E_RNA) where: Base-Base interactions energy: -539.345 where: short stacking energy: -218.436 Base-Backbone interact. energy: 3.305 local terms energy: -238.059146 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -57.599 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: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -726.141019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.141019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.637885 (E_RNA) where: Base-Base interactions energy: -486.449 where: short stacking energy: -214.783 Base-Backbone interact. energy: -0.015 local terms energy: -240.173486 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -676.846995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.846995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.078056 (E_RNA) where: Base-Base interactions energy: -450.811 where: short stacking energy: -197.838 Base-Backbone interact. energy: 0.873 local terms energy: -227.140520 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -58.458 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -41.205 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: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -629.320929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.320929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.231741 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -183.182 Base-Backbone interact. energy: -1.167 local terms energy: -217.619921 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -524.382174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.382174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.024949 (E_RNA) where: Base-Base interactions energy: -329.802 where: short stacking energy: -154.760 Base-Backbone interact. energy: -2.269 local terms energy: -192.953655 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -56.129 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -471.278613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.278613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.619217 (E_RNA) where: Base-Base interactions energy: -299.576 where: short stacking energy: -122.884 Base-Backbone interact. energy: 0.436 local terms energy: -172.479134 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -23.500 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -467.068322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.068322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.261308 (E_RNA) where: Base-Base interactions energy: -299.502 where: short stacking energy: -121.535 Base-Backbone interact. energy: 3.201 local terms energy: -170.960307 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -25.777 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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -359.859372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.859372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.542905 (E_RNA) where: Base-Base interactions energy: -203.938 where: short stacking energy: -94.783 Base-Backbone interact. energy: 0.654 local terms energy: -161.258597 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -343.543259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.543259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.832408 (E_RNA) where: Base-Base interactions energy: -205.095 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.626 local terms energy: -138.110873 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -9.571 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -786.426733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.426733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.788418 (E_RNA) where: Base-Base interactions energy: -525.046 where: short stacking energy: -241.935 Base-Backbone interact. energy: -0.461 local terms energy: -261.281054 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -67.276 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -773.259903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.259903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.414522 (E_RNA) where: Base-Base interactions energy: -539.508 where: short stacking energy: -213.948 Base-Backbone interact. energy: 1.815 local terms energy: -235.720706 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -54.833 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: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -759.342462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.342462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.480010 (E_RNA) where: Base-Base interactions energy: -535.654 where: short stacking energy: -204.607 Base-Backbone interact. energy: -2.428 local terms energy: -221.397832 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -53.155 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: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -645.125516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.125516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.186369 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -178.512 Base-Backbone interact. energy: -1.964 local terms energy: -225.002150 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -53.952 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: 177 Temperature: 1.100000 Total energy: -660.921131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.921131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.233707 (E_RNA) where: Base-Base interactions energy: -452.982 where: short stacking energy: -179.481 Base-Backbone interact. energy: 1.249 local terms energy: -209.500870 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -522.025451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.025451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.198259 (E_RNA) where: Base-Base interactions energy: -328.321 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.373 local terms energy: -193.504413 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -29.582 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -494.082001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.082001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.741855 (E_RNA) where: Base-Base interactions energy: -314.743 where: short stacking energy: -140.301 Base-Backbone interact. energy: -1.225 local terms energy: -178.774192 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -29.718 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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -463.071085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.071085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.783389 (E_RNA) where: Base-Base interactions energy: -282.222 where: short stacking energy: -128.178 Base-Backbone interact. energy: -0.765 local terms energy: -180.796912 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -28.799 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: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -353.514474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.514474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.482149 (E_RNA) where: Base-Base interactions energy: -198.077 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.948 local terms energy: -156.456869 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -371.205807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.205807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.367842 (E_RNA) where: Base-Base interactions energy: -213.454 where: short stacking energy: -104.969 Base-Backbone interact. energy: -1.028 local terms energy: -157.885929 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -801.991403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.991403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.650541 (E_RNA) where: Base-Base interactions energy: -531.391 where: short stacking energy: -253.565 Base-Backbone interact. energy: -1.115 local terms energy: -270.144660 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -74.181 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: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -794.425634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.425634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.203305 (E_RNA) where: Base-Base interactions energy: -546.575 where: short stacking energy: -227.390 Base-Backbone interact. energy: -0.079 local terms energy: -248.549094 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -62.268 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: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -712.963146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.963146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.908373 (E_RNA) where: Base-Base interactions energy: -491.066 where: short stacking energy: -202.013 Base-Backbone interact. energy: -0.908 local terms energy: -221.934754 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -54.138 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -633.087356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.087356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.439050 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -166.378 Base-Backbone interact. energy: -1.349 local terms energy: -210.199748 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.762 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -641.150588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.150588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.439701 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -171.887 Base-Backbone interact. energy: 1.428 local terms energy: -211.164822 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -46.589 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: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -514.504971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.504971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.875753 (E_RNA) where: Base-Base interactions energy: -326.811 where: short stacking energy: -148.771 Base-Backbone interact. energy: -2.517 local terms energy: -185.547424 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -472.052630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.052630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.111432 (E_RNA) where: Base-Base interactions energy: -291.133 where: short stacking energy: -127.299 Base-Backbone interact. energy: -0.966 local terms energy: -180.011579 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -31.844 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: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -457.448621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.448621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.784361 (E_RNA) where: Base-Base interactions energy: -270.529 where: short stacking energy: -120.608 Base-Backbone interact. energy: -0.048 local terms energy: -187.207622 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -350.251598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.251598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.991122 (E_RNA) where: Base-Base interactions energy: -185.954 where: short stacking energy: -98.573 Base-Backbone interact. energy: -0.231 local terms energy: -169.806054 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -335.131217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.131217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.489356 (E_RNA) where: Base-Base interactions energy: -187.622 where: short stacking energy: -81.840 Base-Backbone interact. energy: -1.238 local terms energy: -146.629137 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -801.872029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.872029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.420683 (E_RNA) where: Base-Base interactions energy: -525.271 where: short stacking energy: -234.978 Base-Backbone interact. energy: -0.776 local terms energy: -276.373676 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -74.653 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: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -795.337573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.337573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.508369 (E_RNA) where: Base-Base interactions energy: -552.039 where: short stacking energy: -230.213 Base-Backbone interact. energy: -0.407 local terms energy: -243.063052 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -695.523550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.523550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.711956 (E_RNA) where: Base-Base interactions energy: -477.375 where: short stacking energy: -194.698 Base-Backbone interact. energy: -1.211 local terms energy: -218.125438 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -672.490104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.490104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.782269 (E_RNA) where: Base-Base interactions energy: -451.974 where: short stacking energy: -194.503 Base-Backbone interact. energy: -0.838 local terms energy: -219.971103 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -41.617 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -607.553375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.553375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.530206 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.669 local terms energy: -220.446517 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -525.416798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.416798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.821656 (E_RNA) where: Base-Base interactions energy: -332.416 where: short stacking energy: -153.436 Base-Backbone interact. energy: 0.848 local terms energy: -194.253813 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -508.765303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.765303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.856865 (E_RNA) where: Base-Base interactions energy: -330.904 where: short stacking energy: -145.269 Base-Backbone interact. energy: 0.903 local terms energy: -178.856668 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -31.208 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -456.327995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.327995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.805740 (E_RNA) where: Base-Base interactions energy: -275.495 where: short stacking energy: -118.249 Base-Backbone interact. energy: 0.518 local terms energy: -181.828317 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -325.711148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.711148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.267115 (E_RNA) where: Base-Base interactions energy: -183.765 where: short stacking energy: -81.716 Base-Backbone interact. energy: -2.358 local terms energy: -141.143790 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -343.683862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.683862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.964665 (E_RNA) where: Base-Base interactions energy: -207.117 where: short stacking energy: -84.867 Base-Backbone interact. energy: 2.873 local terms energy: -139.720726 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -8.707 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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -806.038926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.038926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.188236 (E_RNA) where: Base-Base interactions energy: -541.219 where: short stacking energy: -223.688 Base-Backbone interact. energy: -0.278 local terms energy: -264.691435 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -63.969 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -786.263276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.263276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.701812 (E_RNA) where: Base-Base interactions energy: -521.140 where: short stacking energy: -232.102 Base-Backbone interact. energy: -1.814 local terms energy: -263.747704 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -68.798 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: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -724.021258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.021258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.779487 (E_RNA) where: Base-Base interactions energy: -477.178 where: short stacking energy: -213.020 Base-Backbone interact. energy: -0.486 local terms energy: -247.115161 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -59.139 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: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -664.322495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.322495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.659567 (E_RNA) where: Base-Base interactions energy: -457.813 where: short stacking energy: -181.248 Base-Backbone interact. energy: 2.527 local terms energy: -209.373758 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -636.330118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.330118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.445038 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.756 local terms energy: -224.537121 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -518.070384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.070384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.400328 (E_RNA) where: Base-Base interactions energy: -330.552 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.391 local terms energy: -187.458113 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -37.066 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -461.315440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.315440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.644683 (E_RNA) where: Base-Base interactions energy: -269.717 where: short stacking energy: -128.631 Base-Backbone interact. energy: -1.238 local terms energy: -190.690217 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -25.720 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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -453.411393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.411393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.061372 (E_RNA) where: Base-Base interactions energy: -292.714 where: short stacking energy: -133.675 Base-Backbone interact. energy: 3.943 local terms energy: -165.290635 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -26.456 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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -378.859881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.859881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.889772 (E_RNA) where: Base-Base interactions energy: -210.338 where: short stacking energy: -104.948 Base-Backbone interact. energy: 0.448 local terms energy: -169.999439 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -361.127530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.127530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.344673 (E_RNA) where: Base-Base interactions energy: -226.905 where: short stacking energy: -106.799 Base-Backbone interact. energy: 0.115 local terms energy: -134.554944 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -16.032 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: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -807.935362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.935362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.121369 (E_RNA) where: Base-Base interactions energy: -560.317 where: short stacking energy: -232.418 Base-Backbone interact. energy: -0.737 local terms energy: -247.067341 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -64.403 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -759.396988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.396988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.488458 (E_RNA) where: Base-Base interactions energy: -505.974 where: short stacking energy: -229.158 Base-Backbone interact. energy: -2.986 local terms energy: -250.527869 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -69.171 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: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -720.845947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.845947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.492366 (E_RNA) where: Base-Base interactions energy: -473.866 where: short stacking energy: -205.721 Base-Backbone interact. energy: -0.922 local terms energy: -246.704351 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -57.060 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -677.948381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.948381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.139228 (E_RNA) where: Base-Base interactions energy: -455.413 where: short stacking energy: -196.378 Base-Backbone interact. energy: 2.867 local terms energy: -225.594033 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -45.394 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: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -608.434062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.434062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.347152 (E_RNA) where: Base-Base interactions energy: -403.562 where: short stacking energy: -163.855 Base-Backbone interact. energy: 2.352 local terms energy: -208.136873 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -509.266632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.266632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.971995 (E_RNA) where: Base-Base interactions energy: -311.245 where: short stacking energy: -159.077 Base-Backbone interact. energy: 0.195 local terms energy: -198.922041 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -544.746715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.746715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328632 (E_RNA) where: Base-Base interactions energy: -341.979 where: short stacking energy: -147.698 Base-Backbone interact. energy: -1.724 local terms energy: -201.625408 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -416.685690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.685690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.092476 (E_RNA) where: Base-Base interactions energy: -243.536 where: short stacking energy: -131.473 Base-Backbone interact. energy: -0.061 local terms energy: -173.494884 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -31.435 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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -349.049437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.049437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.474264 (E_RNA) where: Base-Base interactions energy: -201.543 where: short stacking energy: -98.199 Base-Backbone interact. energy: 0.626 local terms energy: -151.557749 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -370.670597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.670597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.113257 (E_RNA) where: Base-Base interactions energy: -217.392 where: short stacking energy: -111.617 Base-Backbone interact. energy: -1.284 local terms energy: -152.437008 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -795.625659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.625659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.775519 (E_RNA) where: Base-Base interactions energy: -542.784 where: short stacking energy: -227.517 Base-Backbone interact. energy: -0.981 local terms energy: -252.010457 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -63.160 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -775.577293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.577293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.620644 (E_RNA) where: Base-Base interactions energy: -518.496 where: short stacking energy: -234.163 Base-Backbone interact. energy: -0.081 local terms energy: -257.043920 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -74.236 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: 182 Temperature: 1.000000 Total energy: -737.895919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.895919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.591479 (E_RNA) where: Base-Base interactions energy: -505.183 where: short stacking energy: -201.513 Base-Backbone interact. energy: -1.086 local terms energy: -232.322431 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -652.048208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.048208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.351223 (E_RNA) where: Base-Base interactions energy: -444.994 where: short stacking energy: -191.829 Base-Backbone interact. energy: 0.069 local terms energy: -207.425582 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -44.570 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: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -636.296743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.296743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.478447 (E_RNA) where: Base-Base interactions energy: -413.238 where: short stacking energy: -173.804 Base-Backbone interact. energy: 0.050 local terms energy: -223.290688 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -49.330 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -515.384948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.384948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.486539 (E_RNA) where: Base-Base interactions energy: -315.071 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.427 local terms energy: -199.988017 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -36.780 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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -521.139482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.139482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313521 (E_RNA) where: Base-Base interactions energy: -332.092 where: short stacking energy: -140.463 Base-Backbone interact. energy: -0.600 local terms energy: -188.621536 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -26.570 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -378.496191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.496191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.981804 (E_RNA) where: Base-Base interactions energy: -217.140 where: short stacking energy: -90.649 Base-Backbone interact. energy: -0.670 local terms energy: -161.171954 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -360.496525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.496525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.970632 (E_RNA) where: Base-Base interactions energy: -201.762 where: short stacking energy: -87.916 Base-Backbone interact. energy: -1.416 local terms energy: -157.793415 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -3.672 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: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -333.849477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.849477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.620945 (E_RNA) where: Base-Base interactions energy: -209.437 where: short stacking energy: -89.932 Base-Backbone interact. energy: -0.175 local terms energy: -125.008243 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -803.813257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.813257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.875894 (E_RNA) where: Base-Base interactions energy: -549.425 where: short stacking energy: -227.014 Base-Backbone interact. energy: 2.642 local terms energy: -257.092463 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -59.807 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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -763.145849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.145849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.425201 (E_RNA) where: Base-Base interactions energy: -513.300 where: short stacking energy: -226.473 Base-Backbone interact. energy: -1.058 local terms energy: -249.067157 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -62.060 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: 183 Temperature: 1.000000 Total energy: -715.829251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.829251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.106208 (E_RNA) where: Base-Base interactions energy: -492.913 where: short stacking energy: -189.786 Base-Backbone interact. energy: -1.623 local terms energy: -221.570204 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -44.118 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -673.085533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.085533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.724894 (E_RNA) where: Base-Base interactions energy: -454.220 where: short stacking energy: -181.976 Base-Backbone interact. energy: 2.397 local terms energy: -221.901934 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -635.357875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.357875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.714612 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -180.375 Base-Backbone interact. energy: 0.523 local terms energy: -220.445419 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -43.802 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: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -525.067916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.067916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.955052 (E_RNA) where: Base-Base interactions energy: -342.829 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.609 local terms energy: -182.517322 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -493.087301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.087301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.371052 (E_RNA) where: Base-Base interactions energy: -313.328 where: short stacking energy: -135.699 Base-Backbone interact. energy: 2.052 local terms energy: -182.095120 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -381.425434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.425434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.608363 (E_RNA) where: Base-Base interactions energy: -221.547 where: short stacking energy: -110.731 Base-Backbone interact. energy: 2.096 local terms energy: -162.157325 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -19.749 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -393.325755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.325755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.805067 (E_RNA) where: Base-Base interactions energy: -232.070 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.126 local terms energy: -161.609248 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -21.960 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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -338.962962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.962962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.361022 (E_RNA) where: Base-Base interactions energy: -191.630 where: short stacking energy: -81.217 Base-Backbone interact. energy: -0.651 local terms energy: -147.079508 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -4.368 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: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -802.488565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.488565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.084176 (E_RNA) where: Base-Base interactions energy: -545.902 where: short stacking energy: -231.140 Base-Backbone interact. energy: -0.590 local terms energy: -256.592911 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -776.247150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.247150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.218978 (E_RNA) where: Base-Base interactions energy: -511.876 where: short stacking energy: -239.402 Base-Backbone interact. energy: -1.621 local terms energy: -264.721849 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -78.734 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -707.727115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.727115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.766716 (E_RNA) where: Base-Base interactions energy: -470.320 where: short stacking energy: -202.208 Base-Backbone interact. energy: -2.383 local terms energy: -235.063252 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -665.345121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.345121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.740696 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -175.898 Base-Backbone interact. energy: -0.618 local terms energy: -225.909643 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -622.993095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.993095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.511048 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -177.024 Base-Backbone interact. energy: 0.217 local terms energy: -214.762620 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -554.521580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.521580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.490177 (E_RNA) where: Base-Base interactions energy: -350.776 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.886 local terms energy: -205.828622 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 2.969 (S_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: 184 Temperature: 1.200000 Total energy: -486.615322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.615322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.676730 (E_RNA) where: Base-Base interactions energy: -319.361 where: short stacking energy: -144.908 Base-Backbone interact. energy: 2.692 local terms energy: -170.008092 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -32.284 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: 184 Temperature: 1.250000 Total energy: -380.468381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.468381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.028913 (E_RNA) where: Base-Base interactions energy: -215.980 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.490 local terms energy: -164.558945 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -374.276897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.276897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.034087 (E_RNA) where: Base-Base interactions energy: -198.377 where: short stacking energy: -98.826 Base-Backbone interact. energy: 1.281 local terms energy: -179.937562 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -355.029471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.029471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.097236 (E_RNA) where: Base-Base interactions energy: -214.993 where: short stacking energy: -94.716 Base-Backbone interact. energy: -0.346 local terms energy: -139.757759 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -5.165 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: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -813.754211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.754211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.229930 (E_RNA) where: Base-Base interactions energy: -544.540 where: short stacking energy: -228.678 Base-Backbone interact. energy: -1.867 local terms energy: -267.822817 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -70.777 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: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -786.225356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.225356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.631106 (E_RNA) where: Base-Base interactions energy: -524.368 where: short stacking energy: -236.790 Base-Backbone interact. energy: -0.205 local terms energy: -262.058690 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -71.540 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -714.326726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.326726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.692823 (E_RNA) where: Base-Base interactions energy: -484.700 where: short stacking energy: -209.964 Base-Backbone interact. energy: -1.052 local terms energy: -228.941553 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -56.863 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -648.189218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.189218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.256080 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -177.721 Base-Backbone interact. energy: -0.563 local terms energy: -224.229043 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -623.715153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.715153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.942695 (E_RNA) where: Base-Base interactions energy: -402.796 where: short stacking energy: -162.008 Base-Backbone interact. energy: -2.208 local terms energy: -218.938450 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -38.874 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: 185 Temperature: 1.150000 Total energy: -520.226664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.226664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.630453 (E_RNA) where: Base-Base interactions energy: -310.687 where: short stacking energy: -136.791 Base-Backbone interact. energy: -1.323 local terms energy: -208.620087 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -513.107810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.107810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.661005 (E_RNA) where: Base-Base interactions energy: -321.472 where: short stacking energy: -149.216 Base-Backbone interact. energy: -3.658 local terms energy: -189.531607 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -424.579565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.579565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.058115 (E_RNA) where: Base-Base interactions energy: -252.175 where: short stacking energy: -120.822 Base-Backbone interact. energy: -1.462 local terms energy: -172.420515 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -366.601613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.601613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.799992 (E_RNA) where: Base-Base interactions energy: -213.387 where: short stacking energy: -108.226 Base-Backbone interact. energy: 0.099 local terms energy: -153.511665 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -304.729074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.729074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.765582 (E_RNA) where: Base-Base interactions energy: -159.752 where: short stacking energy: -72.506 Base-Backbone interact. energy: 2.893 local terms energy: -149.906768 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -809.878450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.878450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.966981 (E_RNA) where: Base-Base interactions energy: -549.169 where: short stacking energy: -243.428 Base-Backbone interact. energy: -0.383 local terms energy: -260.415611 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -74.968 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: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -777.381961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.381961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.984720 (E_RNA) where: Base-Base interactions energy: -531.271 where: short stacking energy: -227.989 Base-Backbone interact. energy: -1.479 local terms energy: -245.235295 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -707.667543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.667543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.039480 (E_RNA) where: Base-Base interactions energy: -490.720 where: short stacking energy: -207.602 Base-Backbone interact. energy: -3.020 local terms energy: -214.299248 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -609.229721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.229721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.581171 (E_RNA) where: Base-Base interactions energy: -402.971 where: short stacking energy: -169.403 Base-Backbone interact. energy: 1.568 local terms energy: -208.178408 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -43.928 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: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -614.191467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.191467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.660920 (E_RNA) where: Base-Base interactions energy: -410.126 where: short stacking energy: -171.156 Base-Backbone interact. energy: -1.548 local terms energy: -202.986721 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -41.678 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -502.108399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.108399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.239075 (E_RNA) where: Base-Base interactions energy: -321.967 where: short stacking energy: -140.210 Base-Backbone interact. energy: -1.545 local terms energy: -178.727529 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -42.136 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: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -518.292794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.292794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.119306 (E_RNA) where: Base-Base interactions energy: -330.086 where: short stacking energy: -152.647 Base-Backbone interact. energy: 1.184 local terms energy: -191.217170 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -451.917195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.917195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.603312 (E_RNA) where: Base-Base interactions energy: -264.741 where: short stacking energy: -131.399 Base-Backbone interact. energy: 0.500 local terms energy: -188.361858 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -392.892151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.892151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.476998 (E_RNA) where: Base-Base interactions energy: -231.820 where: short stacking energy: -108.235 Base-Backbone interact. energy: -0.965 local terms energy: -160.691625 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -15.879 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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -367.815968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.815968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.142894 (E_RNA) where: Base-Base interactions energy: -197.056 where: short stacking energy: -91.535 Base-Backbone interact. energy: 4.916 local terms energy: -176.002540 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -24.292 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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -803.139661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.139661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.410736 (E_RNA) where: Base-Base interactions energy: -533.303 where: short stacking energy: -235.206 Base-Backbone interact. energy: -2.336 local terms energy: -267.771404 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -72.603 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: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -793.759032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.759032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.880629 (E_RNA) where: Base-Base interactions energy: -545.606 where: short stacking energy: -226.096 Base-Backbone interact. energy: 6.378 local terms energy: -254.652379 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -64.972 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -726.606198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.606198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.658489 (E_RNA) where: Base-Base interactions energy: -480.095 where: short stacking energy: -214.302 Base-Backbone interact. energy: -2.128 local terms energy: -245.436267 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -647.037865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.037865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.622219 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -212.282 Base-Backbone interact. energy: 0.170 local terms energy: -220.005159 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -609.888076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.888076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157841 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -174.241 Base-Backbone interact. energy: -2.174 local terms energy: -198.753877 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -525.444790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.444790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.501382 (E_RNA) where: Base-Base interactions energy: -325.710 where: short stacking energy: -145.673 Base-Backbone interact. energy: -1.292 local terms energy: -198.499632 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -42.669 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: 187 Temperature: 1.200000 Total energy: -528.487316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.487316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092544 (E_RNA) where: Base-Base interactions energy: -330.547 where: short stacking energy: -137.842 Base-Backbone interact. energy: 3.474 local terms energy: -202.019318 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -34.314 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: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -456.543865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.543865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.714991 (E_RNA) where: Base-Base interactions energy: -280.164 where: short stacking energy: -120.899 Base-Backbone interact. energy: 0.883 local terms energy: -177.433968 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -377.763158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.763158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.813729 (E_RNA) where: Base-Base interactions energy: -231.594 where: short stacking energy: -107.793 Base-Backbone interact. energy: -0.166 local terms energy: -146.053770 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -6.993 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: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -319.310033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.310033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.898314 (E_RNA) where: Base-Base interactions energy: -165.011 where: short stacking energy: -82.058 Base-Backbone interact. energy: -0.669 local terms energy: -154.218144 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -16.039 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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -804.493916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.493916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.708768 (E_RNA) where: Base-Base interactions energy: -543.726 where: short stacking energy: -240.970 Base-Backbone interact. energy: -1.068 local terms energy: -259.914698 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -76.324 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: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -790.553899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.553899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.998944 (E_RNA) where: Base-Base interactions energy: -541.512 where: short stacking energy: -227.636 Base-Backbone interact. energy: -1.057 local terms energy: -248.430571 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -65.323 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: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -715.668513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.668513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.764097 (E_RNA) where: Base-Base interactions energy: -489.497 where: short stacking energy: -195.012 Base-Backbone interact. energy: 1.870 local terms energy: -228.137467 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -55.467 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -661.152915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.152915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.198969 (E_RNA) where: Base-Base interactions energy: -465.197 where: short stacking energy: -184.633 Base-Backbone interact. energy: 1.241 local terms energy: -198.243687 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -37.305 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: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -627.863158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.863158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.937616 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -186.398 Base-Backbone interact. energy: 1.882 local terms energy: -199.817430 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -509.132375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.132375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.681357 (E_RNA) where: Base-Base interactions energy: -327.132 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.240 local terms energy: -182.309544 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -32.787 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: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -514.829506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.829506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.607057 (E_RNA) where: Base-Base interactions energy: -324.404 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.273 local terms energy: -190.929810 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -480.823382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.823382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.216026 (E_RNA) where: Base-Base interactions energy: -285.779 where: short stacking energy: -125.127 Base-Backbone interact. energy: -0.788 local terms energy: -194.648906 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -355.524904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.524904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.174600 (E_RNA) where: Base-Base interactions energy: -185.654 where: short stacking energy: -85.770 Base-Backbone interact. energy: 0.641 local terms energy: -171.162009 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -346.395351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.395351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.123462 (E_RNA) where: Base-Base interactions energy: -188.494 where: short stacking energy: -97.595 Base-Backbone interact. energy: -2.511 local terms energy: -158.118218 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -799.287613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.287613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.661267 (E_RNA) where: Base-Base interactions energy: -545.024 where: short stacking energy: -238.114 Base-Backbone interact. energy: -0.982 local terms energy: -253.655239 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -787.195259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.195259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.180337 (E_RNA) where: Base-Base interactions energy: -535.301 where: short stacking energy: -208.757 Base-Backbone interact. energy: 0.579 local terms energy: -253.458328 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -60.631 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -693.938157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.938157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.944442 (E_RNA) where: Base-Base interactions energy: -457.150 where: short stacking energy: -190.424 Base-Backbone interact. energy: -2.439 local terms energy: -235.355005 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -670.922680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.922680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.215995 (E_RNA) where: Base-Base interactions energy: -469.659 where: short stacking energy: -179.378 Base-Backbone interact. energy: -1.071 local terms energy: -200.486022 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -43.453 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -629.062130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.062130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.524724 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.055 local terms energy: -212.446922 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -524.387932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.387932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.918638 (E_RNA) where: Base-Base interactions energy: -325.514 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.624 local terms energy: -198.780984 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -501.554355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.554355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.346910 (E_RNA) where: Base-Base interactions energy: -289.593 where: short stacking energy: -144.480 Base-Backbone interact. energy: 0.246 local terms energy: -213.000510 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -466.332799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.332799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.290999 (E_RNA) where: Base-Base interactions energy: -283.350 where: short stacking energy: -144.257 Base-Backbone interact. energy: -1.292 local terms energy: -182.649006 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -391.293316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.293316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.683519 (E_RNA) where: Base-Base interactions energy: -244.138 where: short stacking energy: -107.973 Base-Backbone interact. energy: 0.359 local terms energy: -147.904284 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -13.657 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: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -348.417400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.417400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.759186 (E_RNA) where: Base-Base interactions energy: -195.503 where: short stacking energy: -83.092 Base-Backbone interact. energy: 2.578 local terms energy: -155.833399 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -10.199 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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -797.226186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.226186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.469572 (E_RNA) where: Base-Base interactions energy: -536.413 where: short stacking energy: -228.901 Base-Backbone interact. energy: -0.976 local terms energy: -260.080471 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -756.027775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.027775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.307607 (E_RNA) where: Base-Base interactions energy: -511.439 where: short stacking energy: -219.334 Base-Backbone interact. energy: -1.307 local terms energy: -243.562580 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -63.805 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -709.091269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.091269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.429367 (E_RNA) where: Base-Base interactions energy: -470.838 where: short stacking energy: -193.015 Base-Backbone interact. energy: -0.871 local terms energy: -237.719378 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -639.512658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.512658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.760708 (E_RNA) where: Base-Base interactions energy: -438.080 where: short stacking energy: -162.447 Base-Backbone interact. energy: 0.674 local terms energy: -202.354194 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -632.638205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.638205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.979688 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -192.520 Base-Backbone interact. energy: 0.891 local terms energy: -211.685893 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -546.702550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.745078 (E_RNA) where: Base-Base interactions energy: -336.492 where: short stacking energy: -148.095 Base-Backbone interact. energy: -0.652 local terms energy: -209.600874 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -38.347 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: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -502.910972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.910972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.055099 (E_RNA) where: Base-Base interactions energy: -307.205 where: short stacking energy: -127.095 Base-Backbone interact. energy: -0.820 local terms energy: -195.030497 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -33.538 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -471.125210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.125210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.252557 (E_RNA) where: Base-Base interactions energy: -305.840 where: short stacking energy: -122.513 Base-Backbone interact. energy: -0.937 local terms energy: -164.475931 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -20.803 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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -365.583174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.583174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.158597 (E_RNA) where: Base-Base interactions energy: -204.411 where: short stacking energy: -107.320 Base-Backbone interact. energy: -1.037 local terms energy: -160.709757 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -16.884 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: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -366.363798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.363798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.110384 (E_RNA) where: Base-Base interactions energy: -216.594 where: short stacking energy: -108.094 Base-Backbone interact. energy: -1.620 local terms energy: -152.895751 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -827.363942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.363942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.911346 (E_RNA) where: Base-Base interactions energy: -567.503 where: short stacking energy: -240.556 Base-Backbone interact. energy: 2.081 local terms energy: -262.489629 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -776.198513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.198513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.275198 (E_RNA) where: Base-Base interactions energy: -522.056 where: short stacking energy: -205.590 Base-Backbone interact. energy: -1.413 local terms energy: -252.806595 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -65.685 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -696.490602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.490602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.932232 (E_RNA) where: Base-Base interactions energy: -472.082 where: short stacking energy: -195.587 Base-Backbone interact. energy: -1.785 local terms energy: -223.065076 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -47.620 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: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -636.085145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.085145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.261466 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -173.068 Base-Backbone interact. energy: -2.258 local terms energy: -205.755896 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -35.857 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -626.873088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.873088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.272715 (E_RNA) where: Base-Base interactions energy: -410.966 where: short stacking energy: -169.621 Base-Backbone interact. energy: -1.096 local terms energy: -215.210920 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -508.448442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.448442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.557542 (E_RNA) where: Base-Base interactions energy: -321.465 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.914 local terms energy: -186.178059 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -27.082 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: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -513.617320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.617320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.315923 (E_RNA) where: Base-Base interactions energy: -337.205 where: short stacking energy: -124.697 Base-Backbone interact. energy: -0.260 local terms energy: -176.850487 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -473.239371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.239371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.276726 (E_RNA) where: Base-Base interactions energy: -275.446 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.748 local terms energy: -198.082654 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -360.845531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.845531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.521541 (E_RNA) where: Base-Base interactions energy: -203.187 where: short stacking energy: -117.570 Base-Backbone interact. energy: -0.645 local terms energy: -157.689280 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -399.556992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.556992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.486914 (E_RNA) where: Base-Base interactions energy: -233.037 where: short stacking energy: -106.783 Base-Backbone interact. energy: -1.333 local terms energy: -166.117403 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -790.259936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.259936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.468824 (E_RNA) where: Base-Base interactions energy: -537.730 where: short stacking energy: -227.237 Base-Backbone interact. energy: -1.521 local terms energy: -251.218101 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -66.357 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -783.555479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.555479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.168077 (E_RNA) where: Base-Base interactions energy: -546.434 where: short stacking energy: -231.452 Base-Backbone interact. energy: 1.073 local terms energy: -238.807054 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -696.951108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.951108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.990126 (E_RNA) where: Base-Base interactions energy: -471.012 where: short stacking energy: -185.706 Base-Backbone interact. energy: 2.132 local terms energy: -228.110686 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -47.775 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: 192 Temperature: 1.050000 Total energy: -677.604704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.604704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.111321 (E_RNA) where: Base-Base interactions energy: -455.633 where: short stacking energy: -195.520 Base-Backbone interact. energy: 0.349 local terms energy: -222.826428 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -41.885 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -631.696102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.696102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.076958 (E_RNA) where: Base-Base interactions energy: -415.734 where: short stacking energy: -177.915 Base-Backbone interact. energy: 0.156 local terms energy: -216.498703 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -42.893 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: 192 Temperature: 1.150000 Total energy: -508.108099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.108099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.539505 (E_RNA) where: Base-Base interactions energy: -324.181 where: short stacking energy: -140.011 Base-Backbone interact. energy: -1.935 local terms energy: -182.424033 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -493.662776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.662776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.013765 (E_RNA) where: Base-Base interactions energy: -279.418 where: short stacking energy: -128.066 Base-Backbone interact. energy: -0.633 local terms energy: -213.962961 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -436.325906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.325906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.024334 (E_RNA) where: Base-Base interactions energy: -258.834 where: short stacking energy: -108.412 Base-Backbone interact. energy: -2.733 local terms energy: -175.457068 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -342.632087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.632087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.656507 (E_RNA) where: Base-Base interactions energy: -181.451 where: short stacking energy: -82.735 Base-Backbone interact. energy: -0.011 local terms energy: -164.194498 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 3.024 (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: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -361.283997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.283997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.915351 (E_RNA) where: Base-Base interactions energy: -213.771 where: short stacking energy: -95.607 Base-Backbone interact. energy: -0.239 local terms energy: -148.905115 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -1.988 Dist. restrs. and SS energy: 1.631 (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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -783.532426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.532426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.768256 (E_RNA) where: Base-Base interactions energy: -529.189 where: short stacking energy: -233.608 Base-Backbone interact. energy: -2.301 local terms energy: -252.278706 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -770.621989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.621989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.705254 (E_RNA) where: Base-Base interactions energy: -535.295 where: short stacking energy: -213.086 Base-Backbone interact. energy: -0.957 local terms energy: -234.453363 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -55.199 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: 193 Temperature: 1.000000 Total energy: -691.156414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.156414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.291075 (E_RNA) where: Base-Base interactions energy: -476.368 where: short stacking energy: -199.413 Base-Backbone interact. energy: -0.500 local terms energy: -214.423179 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -51.123 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: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -658.808572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.808572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.241853 (E_RNA) where: Base-Base interactions energy: -450.949 where: short stacking energy: -175.951 Base-Backbone interact. energy: 1.431 local terms energy: -209.724415 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -39.929 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: 193 Temperature: 1.100000 Total energy: -625.629626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.629626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.038638 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -177.154 Base-Backbone interact. energy: -0.710 local terms energy: -212.802773 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -487.394522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.394522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.635280 (E_RNA) where: Base-Base interactions energy: -301.842 where: short stacking energy: -128.765 Base-Backbone interact. energy: -1.303 local terms energy: -184.491088 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -28.733 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: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -459.292854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.292854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.757035 (E_RNA) where: Base-Base interactions energy: -287.288 where: short stacking energy: -125.841 Base-Backbone interact. energy: 1.242 local terms energy: -173.710262 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -423.590265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.590265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.465015 (E_RNA) where: Base-Base interactions energy: -264.841 where: short stacking energy: -114.908 Base-Backbone interact. energy: 1.660 local terms energy: -161.283910 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -354.187930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.187930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.586640 (E_RNA) where: Base-Base interactions energy: -215.488 where: short stacking energy: -98.786 Base-Backbone interact. energy: 0.502 local terms energy: -139.600304 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -10.862 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -299.595369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.595369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.423015 (E_RNA) where: Base-Base interactions energy: -160.654 where: short stacking energy: -76.854 Base-Backbone interact. energy: 1.797 local terms energy: -148.566020 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: 3.281 Dist. restrs. and SS energy: 7.828 (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: 194 Temperature: 0.900000 Total energy: -772.722916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.722916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.160933 (E_RNA) where: Base-Base interactions energy: -528.131 where: short stacking energy: -202.411 Base-Backbone interact. energy: -1.162 local terms energy: -243.868128 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -772.795280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.795280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.873479 (E_RNA) where: Base-Base interactions energy: -518.130 where: short stacking energy: -224.927 Base-Backbone interact. energy: 0.315 local terms energy: -255.058980 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -69.413 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -661.672784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.672784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.817284 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -179.797 Base-Backbone interact. energy: 1.660 local terms energy: -228.584084 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -655.444489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.444489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.437096 (E_RNA) where: Base-Base interactions energy: -448.710 where: short stacking energy: -188.333 Base-Backbone interact. energy: -0.564 local terms energy: -207.162689 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -624.827706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.827706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.906783 (E_RNA) where: Base-Base interactions energy: -398.474 where: short stacking energy: -171.901 Base-Backbone interact. energy: -3.102 local terms energy: -224.330598 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 1.079 (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: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -490.916950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.916950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.196372 (E_RNA) where: Base-Base interactions energy: -299.114 where: short stacking energy: -158.332 Base-Backbone interact. energy: 0.750 local terms energy: -193.832110 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -476.578890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.578890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.165047 (E_RNA) where: Base-Base interactions energy: -294.695 where: short stacking energy: -135.712 Base-Backbone interact. energy: -1.064 local terms energy: -181.406123 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -34.822 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: 194 Temperature: 1.250000 Total energy: -458.619829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.619829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.056492 (E_RNA) where: Base-Base interactions energy: -315.398 where: short stacking energy: -112.357 Base-Backbone interact. energy: -0.571 local terms energy: -143.086811 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -14.979 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -379.496985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.496985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.769833 (E_RNA) where: Base-Base interactions energy: -228.259 where: short stacking energy: -100.999 Base-Backbone interact. energy: -1.592 local terms energy: -149.918860 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -13.011 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: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -335.687313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.687313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.017640 (E_RNA) where: Base-Base interactions energy: -174.643 where: short stacking energy: -88.484 Base-Backbone interact. energy: -2.703 local terms energy: -162.671532 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 4.330 (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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -798.353087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.353087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.331507 (E_RNA) where: Base-Base interactions energy: -554.884 where: short stacking energy: -239.414 Base-Backbone interact. energy: 1.644 local terms energy: -246.092366 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -62.643 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -764.147263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.147263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.619315 (E_RNA) where: Base-Base interactions energy: -508.047 where: short stacking energy: -226.531 Base-Backbone interact. energy: -2.299 local terms energy: -254.273775 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -69.271 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -700.256595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.256595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.628845 (E_RNA) where: Base-Base interactions energy: -446.576 where: short stacking energy: -192.398 Base-Backbone interact. energy: -1.372 local terms energy: -252.681256 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -55.080 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -645.463811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.463811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.745458 (E_RNA) where: Base-Base interactions energy: -435.693 where: short stacking energy: -178.269 Base-Backbone interact. energy: -1.221 local terms energy: -208.831169 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -613.841308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.841308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.170419 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.755 local terms energy: -198.237895 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -35.585 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: 195 Temperature: 1.150000 Total energy: -511.782118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.782118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.806440 (E_RNA) where: Base-Base interactions energy: -324.623 where: short stacking energy: -158.278 Base-Backbone interact. energy: 3.643 local terms energy: -190.826164 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -34.147 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: 195 Temperature: 1.200000 Total energy: -503.786103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.786103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.765641 (E_RNA) where: Base-Base interactions energy: -319.339 where: short stacking energy: -149.069 Base-Backbone interact. energy: 0.651 local terms energy: -186.077811 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -486.115567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.115567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.529385 (E_RNA) where: Base-Base interactions energy: -304.749 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.482 local terms energy: -181.298643 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -33.467 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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -363.370770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.370770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.030647 (E_RNA) where: Base-Base interactions energy: -194.659 where: short stacking energy: -83.158 Base-Backbone interact. energy: 2.566 local terms energy: -171.938043 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -14.030 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: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -313.511727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.511727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.027172 (E_RNA) where: Base-Base interactions energy: -166.823 where: short stacking energy: -71.989 Base-Backbone interact. energy: 1.409 local terms energy: -149.613193 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -799.948442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.948442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.916102 (E_RNA) where: Base-Base interactions energy: -547.689 where: short stacking energy: -216.168 Base-Backbone interact. energy: -0.767 local terms energy: -252.460769 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -63.341 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -767.209637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.209637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.425044 (E_RNA) where: Base-Base interactions energy: -519.879 where: short stacking energy: -232.446 Base-Backbone interact. energy: -1.229 local terms energy: -246.317389 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -73.793 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -691.300943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.300943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.238765 (E_RNA) where: Base-Base interactions energy: -458.612 where: short stacking energy: -213.216 Base-Backbone interact. energy: -1.366 local terms energy: -232.261525 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -59.692 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -677.509769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.509769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.432055 (E_RNA) where: Base-Base interactions energy: -446.282 where: short stacking energy: -206.375 Base-Backbone interact. energy: -0.345 local terms energy: -231.804172 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -640.123104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.123104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.303195 (E_RNA) where: Base-Base interactions energy: -438.640 where: short stacking energy: -177.061 Base-Backbone interact. energy: -1.510 local terms energy: -201.152700 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -502.253435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.253435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.161048 (E_RNA) where: Base-Base interactions energy: -305.461 where: short stacking energy: -149.470 Base-Backbone interact. energy: 2.022 local terms energy: -199.721717 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -36.801 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: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -462.625056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.625056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.069580 (E_RNA) where: Base-Base interactions energy: -283.271 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.637 local terms energy: -179.162339 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -39.262 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: 196 Temperature: 1.250000 Total energy: -465.920972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.920972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.531083 (E_RNA) where: Base-Base interactions energy: -281.864 where: short stacking energy: -140.807 Base-Backbone interact. energy: -2.157 local terms energy: -182.509337 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -419.198588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.198588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.836462 (E_RNA) where: Base-Base interactions energy: -267.409 where: short stacking energy: -118.022 Base-Backbone interact. energy: -0.473 local terms energy: -151.954771 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -22.398 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -339.683083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.683083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.310711 (E_RNA) where: Base-Base interactions energy: -208.457 where: short stacking energy: -106.084 Base-Backbone interact. energy: 0.765 local terms energy: -136.619219 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -11.352 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -791.598801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.598801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.935115 (E_RNA) where: Base-Base interactions energy: -532.669 where: short stacking energy: -215.011 Base-Backbone interact. energy: -0.761 local terms energy: -258.505425 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -781.067064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.067064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.242918 (E_RNA) where: Base-Base interactions energy: -537.813 where: short stacking energy: -240.730 Base-Backbone interact. energy: -2.447 local terms energy: -240.982566 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -662.335382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.335382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.565752 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -196.970 Base-Backbone interact. energy: -0.261 local terms energy: -222.672148 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -673.207693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.207693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.504193 (E_RNA) where: Base-Base interactions energy: -470.853 where: short stacking energy: -181.182 Base-Backbone interact. energy: -0.860 local terms energy: -201.791863 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -41.274 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: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -628.676936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.676936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.743802 (E_RNA) where: Base-Base interactions energy: -424.636 where: short stacking energy: -178.850 Base-Backbone interact. energy: 3.770 local terms energy: -207.877548 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -49.619 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -505.142338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.142338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.673610 (E_RNA) where: Base-Base interactions energy: -300.417 where: short stacking energy: -146.363 Base-Backbone interact. energy: -0.146 local terms energy: -205.110835 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -458.885581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.885581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.370781 (E_RNA) where: Base-Base interactions energy: -277.081 where: short stacking energy: -125.398 Base-Backbone interact. energy: 0.869 local terms energy: -183.158582 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -455.124650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.124650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.547711 (E_RNA) where: Base-Base interactions energy: -282.061 where: short stacking energy: -117.111 Base-Backbone interact. energy: 1.454 local terms energy: -175.941501 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -419.369302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.369302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.160326 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -116.804 Base-Backbone interact. energy: 0.065 local terms energy: -162.799337 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -302.971222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.971222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.022942 (E_RNA) where: Base-Base interactions energy: -175.894 where: short stacking energy: -78.571 Base-Backbone interact. energy: 4.442 local terms energy: -138.571395 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: 1.987 Dist. restrs. and SS energy: 7.052 (S_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: 198 Temperature: 0.900000 Total energy: -778.215372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.215372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.890097 (E_RNA) where: Base-Base interactions energy: -522.925 where: short stacking energy: -218.397 Base-Backbone interact. energy: -0.471 local terms energy: -255.493601 where: bonds (distance) C4'-P energy: -55.986 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -64.412 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -777.165703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.165703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.463082 (E_RNA) where: Base-Base interactions energy: -538.955 where: short stacking energy: -230.818 Base-Backbone interact. energy: -0.619 local terms energy: -237.888437 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -59.820 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -675.984120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.984120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.612010 (E_RNA) where: Base-Base interactions energy: -467.372 where: short stacking energy: -190.602 Base-Backbone interact. energy: 2.201 local terms energy: -211.441588 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -680.264182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.264182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.930361 (E_RNA) where: Base-Base interactions energy: -460.967 where: short stacking energy: -194.141 Base-Backbone interact. energy: -0.555 local terms energy: -219.408812 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -627.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.842008 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -191.857 Base-Backbone interact. energy: -0.405 local terms energy: -210.314875 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -55.664 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -532.091107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.091107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.826018 (E_RNA) where: Base-Base interactions energy: -344.761 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.934 local terms energy: -187.130617 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -499.964364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.964364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.056776 (E_RNA) where: Base-Base interactions energy: -308.153 where: short stacking energy: -137.648 Base-Backbone interact. energy: -1.673 local terms energy: -190.230519 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -21.384 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: 198 Temperature: 1.250000 Total energy: -444.826359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.826359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.220630 (E_RNA) where: Base-Base interactions energy: -283.806 where: short stacking energy: -107.184 Base-Backbone interact. energy: -1.152 local terms energy: -161.262439 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -425.866433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.866433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.604733 (E_RNA) where: Base-Base interactions energy: -236.331 where: short stacking energy: -121.063 Base-Backbone interact. energy: -1.731 local terms energy: -189.542623 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -328.868263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.868263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.520630 (E_RNA) where: Base-Base interactions energy: -184.826 where: short stacking energy: -89.448 Base-Backbone interact. energy: -0.732 local terms energy: -143.962981 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -5.175 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -778.785082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.785082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.956690 (E_RNA) where: Base-Base interactions energy: -526.849 where: short stacking energy: -218.162 Base-Backbone interact. energy: -0.999 local terms energy: -251.108155 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -69.696 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: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -784.089021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.089021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.615850 (E_RNA) where: Base-Base interactions energy: -545.627 where: short stacking energy: -214.560 Base-Backbone interact. energy: 1.002 local terms energy: -239.990276 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -665.599809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.599809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.809522 (E_RNA) where: Base-Base interactions energy: -447.337 where: short stacking energy: -190.666 Base-Backbone interact. energy: 0.093 local terms energy: -218.565047 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -45.158 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: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -678.144541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.144541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.220287 (E_RNA) where: Base-Base interactions energy: -455.243 where: short stacking energy: -181.971 Base-Backbone interact. energy: -2.665 local terms energy: -220.311970 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -617.613001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.613001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.857434 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -156.201 Base-Backbone interact. energy: 1.858 local terms energy: -211.386479 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -39.935 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -553.680226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.680226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.838110 (E_RNA) where: Base-Base interactions energy: -365.488 where: short stacking energy: -164.375 Base-Backbone interact. energy: -1.653 local terms energy: -186.697956 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -473.438427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.438427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.574666 (E_RNA) where: Base-Base interactions energy: -288.145 where: short stacking energy: -147.996 Base-Backbone interact. energy: 3.180 local terms energy: -188.610307 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -27.756 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: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -440.782426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.782426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.851668 (E_RNA) where: Base-Base interactions energy: -272.735 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.223 local terms energy: -170.894471 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 3.069 (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: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -391.078189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.078189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.456570 (E_RNA) where: Base-Base interactions energy: -249.322 where: short stacking energy: -111.988 Base-Backbone interact. energy: -0.641 local terms energy: -141.493548 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -354.633863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.633863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.667049 (E_RNA) where: Base-Base interactions energy: -206.488 where: short stacking energy: -96.845 Base-Backbone interact. energy: -1.154 local terms energy: -152.024771 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -787.047868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.047868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.203928 (E_RNA) where: Base-Base interactions energy: -525.996 where: short stacking energy: -225.951 Base-Backbone interact. energy: -1.966 local terms energy: -259.241961 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -68.649 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: 200 Temperature: 0.950000 Total energy: -801.695725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.695725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.219032 (E_RNA) where: Base-Base interactions energy: -552.342 where: short stacking energy: -230.254 Base-Backbone interact. energy: -0.881 local terms energy: -248.996328 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -708.843226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.843226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.073861 (E_RNA) where: Base-Base interactions energy: -477.432 where: short stacking energy: -203.527 Base-Backbone interact. energy: -0.943 local terms energy: -230.698248 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -55.184 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -644.745088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.745088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.004840 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -189.849 Base-Backbone interact. energy: 0.266 local terms energy: -214.955131 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -43.458 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -609.634843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.634843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.930432 (E_RNA) where: Base-Base interactions energy: -390.442 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.530 local terms energy: -218.958457 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -513.650468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.650468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.072046 (E_RNA) where: Base-Base interactions energy: -321.527 where: short stacking energy: -163.634 Base-Backbone interact. energy: -1.014 local terms energy: -191.531874 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -33.815 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -470.902410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.902410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.047530 (E_RNA) where: Base-Base interactions energy: -294.057 where: short stacking energy: -136.393 Base-Backbone interact. energy: 0.466 local terms energy: -177.457405 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -21.761 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -428.910934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.910934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.123590 (E_RNA) where: Base-Base interactions energy: -258.131 where: short stacking energy: -106.433 Base-Backbone interact. energy: 0.056 local terms energy: -171.049160 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -357.753186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.753186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.648772 (E_RNA) where: Base-Base interactions energy: -200.426 where: short stacking energy: -104.618 Base-Backbone interact. energy: -0.818 local terms energy: -157.403980 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -368.147856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.147856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.780377 (E_RNA) where: Base-Base interactions energy: -201.771 where: short stacking energy: -115.938 Base-Backbone interact. energy: -0.047 local terms energy: -168.962679 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -805.730968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.730968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.808016 (E_RNA) where: Base-Base interactions energy: -541.216 where: short stacking energy: -229.293 Base-Backbone interact. energy: -2.182 local terms energy: -262.409284 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -70.150 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -782.612182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.612182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.015656 (E_RNA) where: Base-Base interactions energy: -527.486 where: short stacking energy: -227.524 Base-Backbone interact. energy: -0.482 local terms energy: -255.047911 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -707.900665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.900665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.520419 (E_RNA) where: Base-Base interactions energy: -472.647 where: short stacking energy: -187.358 Base-Backbone interact. energy: -1.259 local terms energy: -234.614180 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -643.673572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.673572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.281829 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -167.307 Base-Backbone interact. energy: 0.025 local terms energy: -240.056816 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -51.231 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: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -644.736278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.736278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.916306 (E_RNA) where: Base-Base interactions energy: -419.919 where: short stacking energy: -182.485 Base-Backbone interact. energy: -1.051 local terms energy: -223.946402 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -47.926 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: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -500.128525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.128525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.256796 (E_RNA) where: Base-Base interactions energy: -310.715 where: short stacking energy: -131.371 Base-Backbone interact. energy: -1.730 local terms energy: -187.811533 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -35.926 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -480.892246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.892246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.031406 (E_RNA) where: Base-Base interactions energy: -296.730 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.936 local terms energy: -183.365504 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -456.617122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.617122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.944587 (E_RNA) where: Base-Base interactions energy: -272.072 where: short stacking energy: -120.749 Base-Backbone interact. energy: -0.818 local terms energy: -184.054361 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -33.324 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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -369.293226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.293226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.656436 (E_RNA) where: Base-Base interactions energy: -205.370 where: short stacking energy: -94.241 Base-Backbone interact. energy: 0.400 local terms energy: -164.686357 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -374.788154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.788154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.558540 (E_RNA) where: Base-Base interactions energy: -220.369 where: short stacking energy: -122.567 Base-Backbone interact. energy: 0.811 local terms energy: -156.000698 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -25.194 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -787.571460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.571460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.892867 (E_RNA) where: Base-Base interactions energy: -524.061 where: short stacking energy: -228.208 Base-Backbone interact. energy: -0.718 local terms energy: -263.113657 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -62.865 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: 202 Temperature: 0.950000 Total energy: -788.759700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.759700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.916979 (E_RNA) where: Base-Base interactions energy: -533.537 where: short stacking energy: -220.552 Base-Backbone interact. energy: 0.294 local terms energy: -256.674160 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -63.323 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -704.981897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.981897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.220634 (E_RNA) where: Base-Base interactions energy: -484.355 where: short stacking energy: -193.186 Base-Backbone interact. energy: -3.309 local terms energy: -218.556603 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -646.253210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.253210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.648375 (E_RNA) where: Base-Base interactions energy: -424.850 where: short stacking energy: -175.487 Base-Backbone interact. energy: 0.326 local terms energy: -222.124460 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -49.180 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: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -644.274287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.274287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.350089 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -183.146 Base-Backbone interact. energy: -3.647 local terms energy: -217.381717 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -45.972 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: 202 Temperature: 1.150000 Total energy: -519.893187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.893187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.596118 (E_RNA) where: Base-Base interactions energy: -310.322 where: short stacking energy: -151.371 Base-Backbone interact. energy: 0.093 local terms energy: -210.366696 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -42.179 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: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -502.615701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.615701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.945513 (E_RNA) where: Base-Base interactions energy: -309.563 where: short stacking energy: -148.034 Base-Backbone interact. energy: -2.272 local terms energy: -191.110564 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -33.114 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: 202 Temperature: 1.250000 Total energy: -462.829583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.829583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.452036 (E_RNA) where: Base-Base interactions energy: -279.212 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.144 local terms energy: -184.096282 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -28.160 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: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -367.897802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.897802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.446073 (E_RNA) where: Base-Base interactions energy: -217.873 where: short stacking energy: -104.455 Base-Backbone interact. energy: 1.422 local terms energy: -151.994481 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -382.910611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.910611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.481012 (E_RNA) where: Base-Base interactions energy: -213.430 where: short stacking energy: -88.148 Base-Backbone interact. energy: -0.127 local terms energy: -169.923451 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -10.424 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: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -794.806623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.806623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.025523 (E_RNA) where: Base-Base interactions energy: -523.705 where: short stacking energy: -220.393 Base-Backbone interact. energy: 1.482 local terms energy: -272.803243 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -66.158 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -783.234688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.234688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.954612 (E_RNA) where: Base-Base interactions energy: -545.280 where: short stacking energy: -231.149 Base-Backbone interact. energy: -1.657 local terms energy: -237.016765 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -55.425 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: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -717.506272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.506272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.361747 (E_RNA) where: Base-Base interactions energy: -489.790 where: short stacking energy: -205.788 Base-Backbone interact. energy: -2.153 local terms energy: -226.418775 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -693.328165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.328165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.674472 (E_RNA) where: Base-Base interactions energy: -461.765 where: short stacking energy: -202.658 Base-Backbone interact. energy: 0.425 local terms energy: -232.334993 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -62.191 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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -629.129105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.129105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.313351 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.604 local terms energy: -199.396357 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -497.140160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.140160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.572036 (E_RNA) where: Base-Base interactions energy: -299.312 where: short stacking energy: -144.400 Base-Backbone interact. energy: -1.840 local terms energy: -196.420192 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -33.968 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: 203 Temperature: 1.200000 Total energy: -471.400720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.400720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.845625 (E_RNA) where: Base-Base interactions energy: -287.755 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.342 local terms energy: -183.748289 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -25.445 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: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -465.969598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.969598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.011148 (E_RNA) where: Base-Base interactions energy: -281.215 where: short stacking energy: -135.804 Base-Backbone interact. energy: -0.210 local terms energy: -184.587032 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -370.380370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.380370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.554457 (E_RNA) where: Base-Base interactions energy: -203.576 where: short stacking energy: -96.696 Base-Backbone interact. energy: -0.755 local terms energy: -166.224339 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -9.257 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: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -383.627041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.627041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.072478 (E_RNA) where: Base-Base interactions energy: -236.037 where: short stacking energy: -96.096 Base-Backbone interact. energy: -1.136 local terms energy: -146.899920 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -8.528 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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -780.434432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.434432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.557259 (E_RNA) where: Base-Base interactions energy: -538.659 where: short stacking energy: -227.365 Base-Backbone interact. energy: -0.609 local terms energy: -241.289799 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -55.632 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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -775.194392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.194392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.587628 (E_RNA) where: Base-Base interactions energy: -514.896 where: short stacking energy: -234.341 Base-Backbone interact. energy: 2.539 local terms energy: -263.230257 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -67.287 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -732.123242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.123242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.729977 (E_RNA) where: Base-Base interactions energy: -498.661 where: short stacking energy: -214.363 Base-Backbone interact. energy: -1.628 local terms energy: -232.440410 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -53.859 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -689.020512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.020512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.309021 (E_RNA) where: Base-Base interactions energy: -449.899 where: short stacking energy: -203.126 Base-Backbone interact. energy: -1.250 local terms energy: -238.160499 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -55.558 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: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -629.319554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.319554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.373982 (E_RNA) where: Base-Base interactions energy: -415.991 where: short stacking energy: -172.353 Base-Backbone interact. energy: 0.966 local terms energy: -214.348569 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -573.492791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.492791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793201 (E_RNA) where: Base-Base interactions energy: -367.364 where: short stacking energy: -136.027 Base-Backbone interact. energy: -1.397 local terms energy: -205.031954 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -31.717 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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -468.051267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.051267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.071420 (E_RNA) where: Base-Base interactions energy: -298.202 where: short stacking energy: -144.190 Base-Backbone interact. energy: 3.551 local terms energy: -174.419710 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -29.497 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: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -459.936703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.936703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.882738 (E_RNA) where: Base-Base interactions energy: -281.398 where: short stacking energy: -129.218 Base-Backbone interact. energy: -1.498 local terms energy: -177.986774 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -419.483923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.483923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.571548 (E_RNA) where: Base-Base interactions energy: -250.244 where: short stacking energy: -104.476 Base-Backbone interact. energy: -0.541 local terms energy: -168.786731 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -21.505 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: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -374.503632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.503632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.782979 (E_RNA) where: Base-Base interactions energy: -216.699 where: short stacking energy: -129.269 Base-Backbone interact. energy: -0.630 local terms energy: -158.454048 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -788.843751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.843751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.415719 (E_RNA) where: Base-Base interactions energy: -546.789 where: short stacking energy: -237.592 Base-Backbone interact. energy: -2.399 local terms energy: -240.227321 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -759.968518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.968518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.969095 (E_RNA) where: Base-Base interactions energy: -516.807 where: short stacking energy: -223.275 Base-Backbone interact. energy: 0.507 local terms energy: -243.669234 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -63.044 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: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -730.872468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.872468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.721242 (E_RNA) where: Base-Base interactions energy: -505.033 where: short stacking energy: -212.035 Base-Backbone interact. energy: -0.685 local terms energy: -226.002567 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -638.650998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.650998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.837833 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -178.044 Base-Backbone interact. energy: -0.242 local terms energy: -226.242910 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -618.283170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.283170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.722444 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.770 local terms energy: -210.379436 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -581.808780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.808780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.384485 (E_RNA) where: Base-Base interactions energy: -374.881 where: short stacking energy: -155.212 Base-Backbone interact. energy: -1.479 local terms energy: -206.024718 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -483.327797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.327797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.571848 (E_RNA) where: Base-Base interactions energy: -289.804 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.655 local terms energy: -193.113153 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -489.979434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.979434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.147817 (E_RNA) where: Base-Base interactions energy: -312.448 where: short stacking energy: -132.575 Base-Backbone interact. energy: 2.153 local terms energy: -179.852764 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -36.539 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: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -400.782694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.782694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.282228 (E_RNA) where: Base-Base interactions energy: -237.267 where: short stacking energy: -111.943 Base-Backbone interact. energy: 2.812 local terms energy: -166.827265 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -379.206579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.206579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.659838 (E_RNA) where: Base-Base interactions energy: -217.371 where: short stacking energy: -97.018 Base-Backbone interact. energy: -0.065 local terms energy: -162.223606 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -808.771930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.771930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.086053 (E_RNA) where: Base-Base interactions energy: -547.566 where: short stacking energy: -243.128 Base-Backbone interact. energy: -0.905 local terms energy: -260.615086 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -65.301 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -745.356528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.356528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.387197 (E_RNA) where: Base-Base interactions energy: -494.798 where: short stacking energy: -203.695 Base-Backbone interact. energy: -1.575 local terms energy: -249.014550 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -58.647 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: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -721.844376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.844376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.466711 (E_RNA) where: Base-Base interactions energy: -490.288 where: short stacking energy: -204.016 Base-Backbone interact. energy: -0.332 local terms energy: -231.846276 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -61.186 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: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -632.526879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.526879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.747638 (E_RNA) where: Base-Base interactions energy: -421.598 where: short stacking energy: -178.402 Base-Backbone interact. energy: 1.222 local terms energy: -212.372392 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -47.753 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: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -618.547381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.547381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.717639 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -154.359 Base-Backbone interact. energy: -1.094 local terms energy: -218.358548 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -585.469184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.469184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839540 (E_RNA) where: Base-Base interactions energy: -371.486 where: short stacking energy: -168.887 Base-Backbone interact. energy: 1.162 local terms energy: -215.515925 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -482.530943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.530943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.934038 (E_RNA) where: Base-Base interactions energy: -291.230 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.319 local terms energy: -192.384656 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -464.795197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.795197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.746614 (E_RNA) where: Base-Base interactions energy: -294.716 where: short stacking energy: -131.301 Base-Backbone interact. energy: -1.069 local terms energy: -169.962021 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -378.542215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.542215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.864240 (E_RNA) where: Base-Base interactions energy: -211.558 where: short stacking energy: -98.518 Base-Backbone interact. energy: -1.612 local terms energy: -165.694055 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -12.582 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -369.388515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.388515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.727729 (E_RNA) where: Base-Base interactions energy: -241.202 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.999 local terms energy: -127.526809 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -791.335836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.335836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.408499 (E_RNA) where: Base-Base interactions energy: -540.327 where: short stacking energy: -223.318 Base-Backbone interact. energy: -2.049 local terms energy: -249.032497 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -59.870 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: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -765.954117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.954117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.477564 (E_RNA) where: Base-Base interactions energy: -518.014 where: short stacking energy: -213.088 Base-Backbone interact. energy: -0.446 local terms energy: -248.017707 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -65.964 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -743.814427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.814427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.845844 (E_RNA) where: Base-Base interactions energy: -497.574 where: short stacking energy: -201.805 Base-Backbone interact. energy: -1.371 local terms energy: -244.900846 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -60.320 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -656.054400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.054400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.523784 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -186.883 Base-Backbone interact. energy: 1.612 local terms energy: -227.785788 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -625.630999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.630999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.524918 (E_RNA) where: Base-Base interactions energy: -406.046 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.610 local terms energy: -219.869752 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -49.056 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: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -588.537829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.537829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.718037 (E_RNA) where: Base-Base interactions energy: -393.421 where: short stacking energy: -174.960 Base-Backbone interact. energy: 2.319 local terms energy: -197.615931 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -471.540974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.540974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.687900 (E_RNA) where: Base-Base interactions energy: -290.028 where: short stacking energy: -116.776 Base-Backbone interact. energy: 0.536 local terms energy: -182.196474 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -21.020 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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -463.554260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.554260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.067547 (E_RNA) where: Base-Base interactions energy: -278.472 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.710 local terms energy: -185.884793 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -375.303468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.303468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.539572 (E_RNA) where: Base-Base interactions energy: -194.297 where: short stacking energy: -85.075 Base-Backbone interact. energy: 0.276 local terms energy: -182.518698 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -411.710875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.710875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.279020 (E_RNA) where: Base-Base interactions energy: -257.969 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.027 local terms energy: -154.283145 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -779.440479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.440479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.525196 (E_RNA) where: Base-Base interactions energy: -517.017 where: short stacking energy: -229.602 Base-Backbone interact. energy: -1.227 local terms energy: -261.280824 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -71.274 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -783.645514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.645514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.917732 (E_RNA) where: Base-Base interactions energy: -540.720 where: short stacking energy: -229.012 Base-Backbone interact. energy: -1.801 local terms energy: -241.397165 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -723.105869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.105869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.562063 (E_RNA) where: Base-Base interactions energy: -478.237 where: short stacking energy: -199.185 Base-Backbone interact. energy: -0.575 local terms energy: -244.749305 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -687.279736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.279736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.819625 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -209.885 Base-Backbone interact. energy: 0.047 local terms energy: -245.702909 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -62.848 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -627.330198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.330198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.672898 (E_RNA) where: Base-Base interactions energy: -412.377 where: short stacking energy: -181.464 Base-Backbone interact. energy: 1.167 local terms energy: -216.462647 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -579.832366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.832366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203408 (E_RNA) where: Base-Base interactions energy: -374.865 where: short stacking energy: -158.489 Base-Backbone interact. energy: -2.312 local terms energy: -203.026587 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -472.271567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.271567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.886781 (E_RNA) where: Base-Base interactions energy: -293.159 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.767 local terms energy: -178.961137 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -21.741 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: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -453.026262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.026262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.433591 (E_RNA) where: Base-Base interactions energy: -296.715 where: short stacking energy: -136.043 Base-Backbone interact. energy: -1.043 local terms energy: -155.675245 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -19.810 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: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -403.147161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.147161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.404478 (E_RNA) where: Base-Base interactions energy: -247.259 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.889 local terms energy: -155.256474 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -15.748 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: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -360.607372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.607372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.124754 (E_RNA) where: Base-Base interactions energy: -206.330 where: short stacking energy: -100.315 Base-Backbone interact. energy: 0.853 local terms energy: -155.648205 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -4.683 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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -779.981876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.981876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.479494 (E_RNA) where: Base-Base interactions energy: -518.120 where: short stacking energy: -241.577 Base-Backbone interact. energy: -1.861 local terms energy: -260.497723 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -70.409 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -777.232619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.232619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.347509 (E_RNA) where: Base-Base interactions energy: -541.046 where: short stacking energy: -221.309 Base-Backbone interact. energy: 1.212 local terms energy: -237.512907 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -733.881844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.881844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.550294 (E_RNA) where: Base-Base interactions energy: -495.013 where: short stacking energy: -199.181 Base-Backbone interact. energy: 0.757 local terms energy: -240.294700 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -57.178 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -665.862737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.862737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.575783 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -200.190 Base-Backbone interact. energy: -1.572 local terms energy: -230.447122 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -61.014 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: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -626.243345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.243345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.365179 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -163.659 Base-Backbone interact. energy: 0.940 local terms energy: -239.775743 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -50.629 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: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -565.850373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.850373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475146 (E_RNA) where: Base-Base interactions energy: -363.789 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.818 local terms energy: -201.867959 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -468.632101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.632101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.115796 (E_RNA) where: Base-Base interactions energy: -282.931 where: short stacking energy: -142.830 Base-Backbone interact. energy: -0.732 local terms energy: -185.452619 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -30.739 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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -464.825939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.825939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.866211 (E_RNA) where: Base-Base interactions energy: -278.614 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.460 local terms energy: -185.792972 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -36.136 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -402.392850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.392850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.205084 (E_RNA) where: Base-Base interactions energy: -256.080 where: short stacking energy: -123.572 Base-Backbone interact. energy: -0.759 local terms energy: -146.366671 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -365.086910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.086910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.102384 (E_RNA) where: Base-Base interactions energy: -205.599 where: short stacking energy: -81.083 Base-Backbone interact. energy: 0.741 local terms energy: -160.244281 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -15.122 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: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -786.707974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.707974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.148577 (E_RNA) where: Base-Base interactions energy: -523.783 where: short stacking energy: -229.229 Base-Backbone interact. energy: -0.544 local terms energy: -262.821320 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -72.284 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -765.385100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.385100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.535188 (E_RNA) where: Base-Base interactions energy: -522.535 where: short stacking energy: -218.297 Base-Backbone interact. energy: -0.434 local terms energy: -242.565627 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -59.757 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -727.961493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.961493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.292615 (E_RNA) where: Base-Base interactions energy: -489.425 where: short stacking energy: -213.964 Base-Backbone interact. energy: -1.567 local terms energy: -237.300380 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -64.334 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -668.010411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.010411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.695751 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -195.205 Base-Backbone interact. energy: -0.483 local terms energy: -237.325847 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -591.555830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.943212 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -170.213 Base-Backbone interact. energy: 0.021 local terms energy: -211.324860 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -591.205215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.958738 (E_RNA) where: Base-Base interactions energy: -389.582 where: short stacking energy: -161.631 Base-Backbone interact. energy: -1.523 local terms energy: -200.853838 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -482.968712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.968712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.090221 (E_RNA) where: Base-Base interactions energy: -311.337 where: short stacking energy: -145.606 Base-Backbone interact. energy: -2.104 local terms energy: -170.648707 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -22.570 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: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -447.731957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.731957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.360502 (E_RNA) where: Base-Base interactions energy: -270.359 where: short stacking energy: -118.762 Base-Backbone interact. energy: 6.354 local terms energy: -184.356170 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -362.022723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.022723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.533388 (E_RNA) where: Base-Base interactions energy: -188.843 where: short stacking energy: -101.389 Base-Backbone interact. energy: -1.497 local terms energy: -173.192900 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -409.516691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.516691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.551829 (E_RNA) where: Base-Base interactions energy: -247.020 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.170 local terms energy: -162.361963 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -783.670099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.670099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.092276 (E_RNA) where: Base-Base interactions energy: -532.019 where: short stacking energy: -239.879 Base-Backbone interact. energy: -0.464 local terms energy: -251.609677 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -67.522 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: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -764.399976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.399976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.973399 (E_RNA) where: Base-Base interactions energy: -534.345 where: short stacking energy: -216.777 Base-Backbone interact. energy: 1.459 local terms energy: -232.086663 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -740.699514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.699514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.173200 (E_RNA) where: Base-Base interactions energy: -526.999 where: short stacking energy: -205.986 Base-Backbone interact. energy: -0.596 local terms energy: -213.578233 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -675.239393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.239393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.567437 (E_RNA) where: Base-Base interactions energy: -444.600 where: short stacking energy: -188.600 Base-Backbone interact. energy: -0.394 local terms energy: -230.573995 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -518.798857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.798857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.977994 (E_RNA) where: Base-Base interactions energy: -317.452 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.261 local terms energy: -201.264969 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -587.628283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.802754 (E_RNA) where: Base-Base interactions energy: -376.901 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.715 local terms energy: -210.186851 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -37.705 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: 211 Temperature: 1.200000 Total energy: -496.976948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.976948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.191479 (E_RNA) where: Base-Base interactions energy: -307.320 where: short stacking energy: -141.668 Base-Backbone interact. energy: -1.675 local terms energy: -188.196824 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -439.425711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.425711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.029691 (E_RNA) where: Base-Base interactions energy: -259.882 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.664 local terms energy: -179.483913 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -377.634603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.634603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.925277 (E_RNA) where: Base-Base interactions energy: -217.727 where: short stacking energy: -96.830 Base-Backbone interact. energy: -1.494 local terms energy: -158.704370 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -396.632549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.632549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.498518 (E_RNA) where: Base-Base interactions energy: -246.975 where: short stacking energy: -111.444 Base-Backbone interact. energy: 0.121 local terms energy: -150.644002 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -14.528 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -777.759129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.759129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.094035 (E_RNA) where: Base-Base interactions energy: -528.676 where: short stacking energy: -216.257 Base-Backbone interact. energy: -0.461 local terms energy: -248.957100 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -62.478 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -769.497227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.497227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.435509 (E_RNA) where: Base-Base interactions energy: -503.364 where: short stacking energy: -231.608 Base-Backbone interact. energy: -0.686 local terms energy: -266.385214 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -73.761 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: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -775.506949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.506949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.794438 (E_RNA) where: Base-Base interactions energy: -543.889 where: short stacking energy: -213.470 Base-Backbone interact. energy: -1.243 local terms energy: -230.661724 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -55.761 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -670.772051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.772051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.990532 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -198.478 Base-Backbone interact. energy: 0.161 local terms energy: -239.549895 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -55.136 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: 212 Temperature: 1.100000 Total energy: -622.410665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.410665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.337204 (E_RNA) where: Base-Base interactions energy: -414.196 where: short stacking energy: -186.723 Base-Backbone interact. energy: -0.426 local terms energy: -208.714474 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -47.600 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: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -477.877616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.877616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.788407 (E_RNA) where: Base-Base interactions energy: -299.206 where: short stacking energy: -135.777 Base-Backbone interact. energy: -3.065 local terms energy: -176.517463 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -460.987609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.987609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.499370 (E_RNA) where: Base-Base interactions energy: -288.222 where: short stacking energy: -132.076 Base-Backbone interact. energy: 0.687 local terms energy: -173.964973 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -448.362841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.362841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.833972 (E_RNA) where: Base-Base interactions energy: -275.207 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.995 local terms energy: -172.631754 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -402.055297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.055297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.435788 (E_RNA) where: Base-Base interactions energy: -250.106 where: short stacking energy: -106.501 Base-Backbone interact. energy: 1.549 local terms energy: -153.878448 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -346.554695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.554695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.148238 (E_RNA) where: Base-Base interactions energy: -207.201 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.978 local terms energy: -138.968958 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -768.462069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.462069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.124976 (E_RNA) where: Base-Base interactions energy: -518.805 where: short stacking energy: -205.855 Base-Backbone interact. energy: 0.770 local terms energy: -251.090052 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -60.121 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -773.994204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.994204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.058316 (E_RNA) where: Base-Base interactions energy: -530.262 where: short stacking energy: -206.429 Base-Backbone interact. energy: -1.474 local terms energy: -242.321885 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -748.614043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.614043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.078201 (E_RNA) where: Base-Base interactions energy: -503.348 where: short stacking energy: -235.380 Base-Backbone interact. energy: -0.785 local terms energy: -245.944949 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -71.634 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -662.730130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.730130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.305642 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -176.538 Base-Backbone interact. energy: -1.567 local terms energy: -234.270550 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -50.548 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -621.328494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.328494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.673954 (E_RNA) where: Base-Base interactions energy: -414.813 where: short stacking energy: -174.342 Base-Backbone interact. energy: -2.676 local terms energy: -204.184513 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -45.354 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -518.034390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.034390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.791287 (E_RNA) where: Base-Base interactions energy: -300.191 where: short stacking energy: -151.186 Base-Backbone interact. energy: -1.505 local terms energy: -217.094820 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -476.264382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.264382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.412290 (E_RNA) where: Base-Base interactions energy: -281.414 where: short stacking energy: -144.494 Base-Backbone interact. energy: -0.524 local terms energy: -194.474762 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -35.730 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: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -463.394494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.394494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.225541 (E_RNA) where: Base-Base interactions energy: -278.388 where: short stacking energy: -135.842 Base-Backbone interact. energy: 0.088 local terms energy: -185.925341 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -30.331 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -402.942653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.942653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.520822 (E_RNA) where: Base-Base interactions energy: -238.097 where: short stacking energy: -105.211 Base-Backbone interact. energy: 1.881 local terms energy: -167.304497 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -16.459 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -367.156149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.156149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.592350 (E_RNA) where: Base-Base interactions energy: -224.093 where: short stacking energy: -96.566 Base-Backbone interact. energy: -0.150 local terms energy: -143.348855 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -11.528 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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -801.885179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.885179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.119819 (E_RNA) where: Base-Base interactions energy: -547.200 where: short stacking energy: -220.592 Base-Backbone interact. energy: -1.683 local terms energy: -253.237107 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -758.849547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.849547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.156400 (E_RNA) where: Base-Base interactions energy: -516.297 where: short stacking energy: -212.655 Base-Backbone interact. energy: -0.128 local terms energy: -242.731135 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -57.500 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -66.081 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -743.553488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.553488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.955422 (E_RNA) where: Base-Base interactions energy: -505.714 where: short stacking energy: -216.613 Base-Backbone interact. energy: -0.536 local terms energy: -237.705566 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -63.051 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -64.911 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -674.847635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.847635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.272695 (E_RNA) where: Base-Base interactions energy: -443.066 where: short stacking energy: -182.039 Base-Backbone interact. energy: -2.074 local terms energy: -230.132013 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -622.238070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.238070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.412748 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.439 local terms energy: -223.795195 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -43.161 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -514.556173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.556173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.589040 (E_RNA) where: Base-Base interactions energy: -321.452 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.543 local terms energy: -193.594341 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -489.666303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.666303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.561466 (E_RNA) where: Base-Base interactions energy: -291.956 where: short stacking energy: -141.571 Base-Backbone interact. energy: -0.733 local terms energy: -197.873002 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -455.054329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.054329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.889500 (E_RNA) where: Base-Base interactions energy: -282.452 where: short stacking energy: -123.079 Base-Backbone interact. energy: -0.361 local terms energy: -173.077266 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -407.272623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.272623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.244689 (E_RNA) where: Base-Base interactions energy: -242.092 where: short stacking energy: -110.659 Base-Backbone interact. energy: -0.632 local terms energy: -165.520316 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -339.434591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.434591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.889164 (E_RNA) where: Base-Base interactions energy: -203.386 where: short stacking energy: -79.916 Base-Backbone interact. energy: -0.464 local terms energy: -136.038951 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -5.937 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -808.069027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.069027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.835282 (E_RNA) where: Base-Base interactions energy: -559.698 where: short stacking energy: -223.229 Base-Backbone interact. energy: -0.919 local terms energy: -248.217692 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -60.871 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: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -754.832582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.832582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.124746 (E_RNA) where: Base-Base interactions energy: -520.754 where: short stacking energy: -205.852 Base-Backbone interact. energy: 1.343 local terms energy: -235.713886 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -772.032969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.032969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.722827 (E_RNA) where: Base-Base interactions energy: -514.637 where: short stacking energy: -218.569 Base-Backbone interact. energy: 0.550 local terms energy: -258.636079 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -65.967 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -650.639450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.639450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.287776 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -188.666 Base-Backbone interact. energy: 1.199 local terms energy: -217.031902 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -650.672495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.672495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.325514 (E_RNA) where: Base-Base interactions energy: -448.065 where: short stacking energy: -185.597 Base-Backbone interact. energy: -1.811 local terms energy: -201.449292 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -544.067295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.676546 (E_RNA) where: Base-Base interactions energy: -339.781 where: short stacking energy: -145.279 Base-Backbone interact. energy: 3.875 local terms energy: -208.770203 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -35.496 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: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -463.621482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.621482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.140819 (E_RNA) where: Base-Base interactions energy: -272.873 where: short stacking energy: -126.146 Base-Backbone interact. energy: 1.766 local terms energy: -193.034502 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -439.684491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.684491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.183709 (E_RNA) where: Base-Base interactions energy: -262.539 where: short stacking energy: -108.263 Base-Backbone interact. energy: -1.866 local terms energy: -175.778711 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -456.475561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.475561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.177211 (E_RNA) where: Base-Base interactions energy: -283.287 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.389 local terms energy: -173.501159 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -330.700213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.700213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.511991 (E_RNA) where: Base-Base interactions energy: -205.202 where: short stacking energy: -102.317 Base-Backbone interact. energy: -1.735 local terms energy: -128.575190 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -788.725689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.725689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.829089 (E_RNA) where: Base-Base interactions energy: -556.414 where: short stacking energy: -223.997 Base-Backbone interact. energy: -1.188 local terms energy: -231.227760 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -51.818 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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -745.789892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.789892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.399755 (E_RNA) where: Base-Base interactions energy: -491.113 where: short stacking energy: -197.639 Base-Backbone interact. energy: -0.384 local terms energy: -254.902209 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -765.883538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.883538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.207713 (E_RNA) where: Base-Base interactions energy: -519.823 where: short stacking energy: -234.509 Base-Backbone interact. energy: -0.722 local terms energy: -245.663156 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -70.799 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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -652.516403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.516403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.390203 (E_RNA) where: Base-Base interactions energy: -430.035 where: short stacking energy: -175.584 Base-Backbone interact. energy: 1.127 local terms energy: -224.482183 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -656.588679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.588679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.274046 (E_RNA) where: Base-Base interactions energy: -431.655 where: short stacking energy: -170.776 Base-Backbone interact. energy: 0.944 local terms energy: -226.563114 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -594.236611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.236611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.652035 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -169.406 Base-Backbone interact. energy: 0.481 local terms energy: -211.804459 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -467.994615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.994615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.771610 (E_RNA) where: Base-Base interactions energy: -280.766 where: short stacking energy: -142.171 Base-Backbone interact. energy: -2.629 local terms energy: -185.376374 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -443.452357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.452357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.762296 (E_RNA) where: Base-Base interactions energy: -279.472 where: short stacking energy: -119.777 Base-Backbone interact. energy: -0.614 local terms energy: -163.676127 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -19.232 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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -441.457923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.457923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.970553 (E_RNA) where: Base-Base interactions energy: -274.785 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.675 local terms energy: -166.510998 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -347.338288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.338288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.547554 (E_RNA) where: Base-Base interactions energy: -199.506 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.954 local terms energy: -147.087857 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -1.074 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -794.757292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.757292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.231614 (E_RNA) where: Base-Base interactions energy: -541.243 where: short stacking energy: -212.239 Base-Backbone interact. energy: -0.470 local terms energy: -253.518241 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -60.351 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -760.209905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.209905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.977769 (E_RNA) where: Base-Base interactions energy: -508.556 where: short stacking energy: -219.347 Base-Backbone interact. energy: 1.168 local terms energy: -253.589999 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -68.515 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: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -727.195808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.195808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.406773 (E_RNA) where: Base-Base interactions energy: -495.933 where: short stacking energy: -206.937 Base-Backbone interact. energy: -2.333 local terms energy: -229.140393 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -673.606927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.606927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.206254 (E_RNA) where: Base-Base interactions energy: -442.681 where: short stacking energy: -188.405 Base-Backbone interact. energy: -0.496 local terms energy: -231.029714 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -57.425 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -654.142833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.142833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.536882 (E_RNA) where: Base-Base interactions energy: -438.958 where: short stacking energy: -189.687 Base-Backbone interact. energy: -0.108 local terms energy: -215.471084 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -578.394181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.973816 (E_RNA) where: Base-Base interactions energy: -389.869 where: short stacking energy: -152.004 Base-Backbone interact. energy: -1.232 local terms energy: -187.873185 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -453.485056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.485056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.948251 (E_RNA) where: Base-Base interactions energy: -266.413 where: short stacking energy: -132.961 Base-Backbone interact. energy: 2.810 local terms energy: -190.345146 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -462.193103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.193103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.420292 (E_RNA) where: Base-Base interactions energy: -281.228 where: short stacking energy: -114.516 Base-Backbone interact. energy: 1.985 local terms energy: -183.178059 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -28.315 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: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -425.181188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.181188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.574549 (E_RNA) where: Base-Base interactions energy: -252.338 where: short stacking energy: -112.580 Base-Backbone interact. energy: 4.138 local terms energy: -177.374217 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -22.654 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: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -348.191777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.191777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.475949 (E_RNA) where: Base-Base interactions energy: -212.961 where: short stacking energy: -97.781 Base-Backbone interact. energy: 0.724 local terms energy: -136.238592 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -14.129 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -794.962779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.962779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.410065 (E_RNA) where: Base-Base interactions energy: -568.205 where: short stacking energy: -227.966 Base-Backbone interact. energy: 0.371 local terms energy: -227.575775 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -52.497 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -748.967159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.967159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.967159 (E_RNA) where: Base-Base interactions energy: -514.915 where: short stacking energy: -208.385 Base-Backbone interact. energy: 0.145 local terms energy: -234.196455 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -55.540 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -731.802951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.802951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.297936 (E_RNA) where: Base-Base interactions energy: -509.278 where: short stacking energy: -218.218 Base-Backbone interact. energy: 4.137 local terms energy: -227.157313 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -56.206 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -659.998794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.998794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.211023 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -187.395 Base-Backbone interact. energy: -0.896 local terms energy: -218.822861 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -639.677652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.677652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.128221 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -178.053 Base-Backbone interact. energy: -0.554 local terms energy: -223.893249 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -49.725 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -566.687484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.687484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.840765 (E_RNA) where: Base-Base interactions energy: -355.311 where: short stacking energy: -176.583 Base-Backbone interact. energy: -1.426 local terms energy: -210.103841 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -514.405416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.405416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.729805 (E_RNA) where: Base-Base interactions energy: -322.998 where: short stacking energy: -150.150 Base-Backbone interact. energy: -2.207 local terms energy: -189.524828 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -36.135 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: 218 Temperature: 1.250000 Total energy: -441.655025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.655025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.812272 (E_RNA) where: Base-Base interactions energy: -247.688 where: short stacking energy: -110.765 Base-Backbone interact. energy: 1.561 local terms energy: -195.684721 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -27.012 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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -458.013824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.013824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.041566 (E_RNA) where: Base-Base interactions energy: -274.584 where: short stacking energy: -122.598 Base-Backbone interact. energy: -1.590 local terms energy: -181.867524 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -24.455 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -372.558826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.558826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.563673 (E_RNA) where: Base-Base interactions energy: -221.446 where: short stacking energy: -109.823 Base-Backbone interact. energy: 0.050 local terms energy: -153.167943 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -16.688 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -802.691521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.691521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.728181 (E_RNA) where: Base-Base interactions energy: -554.551 where: short stacking energy: -226.296 Base-Backbone interact. energy: -0.892 local terms energy: -249.284879 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -749.937141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.937141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.468176 (E_RNA) where: Base-Base interactions energy: -508.308 where: short stacking energy: -220.583 Base-Backbone interact. energy: -0.961 local terms energy: -241.198491 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -724.596710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.596710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.437183 (E_RNA) where: Base-Base interactions energy: -494.200 where: short stacking energy: -216.347 Base-Backbone interact. energy: 0.199 local terms energy: -231.436557 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -63.625 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -652.753433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.753433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.553200 (E_RNA) where: Base-Base interactions energy: -441.682 where: short stacking energy: -168.692 Base-Backbone interact. energy: 0.411 local terms energy: -212.281722 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -41.576 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -671.173530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.173530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.475017 (E_RNA) where: Base-Base interactions energy: -443.011 where: short stacking energy: -208.021 Base-Backbone interact. energy: -0.299 local terms energy: -228.165128 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -55.320 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -569.377686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.377686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007666 (E_RNA) where: Base-Base interactions energy: -361.474 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.535 local terms energy: -207.997951 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -41.426 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: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -489.581176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.581176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.924784 (E_RNA) where: Base-Base interactions energy: -299.440 where: short stacking energy: -137.893 Base-Backbone interact. energy: 1.280 local terms energy: -191.765053 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -28.932 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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -483.874811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.874811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.511528 (E_RNA) where: Base-Base interactions energy: -300.035 where: short stacking energy: -137.519 Base-Backbone interact. energy: 2.219 local terms energy: -186.695432 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -410.822511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.822511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.340083 (E_RNA) where: Base-Base interactions energy: -229.126 where: short stacking energy: -93.505 Base-Backbone interact. energy: -1.367 local terms energy: -180.847769 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -17.841 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: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -374.843879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.843879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.042679 (E_RNA) where: Base-Base interactions energy: -225.113 where: short stacking energy: -91.750 Base-Backbone interact. energy: -0.046 local terms energy: -149.884183 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -11.965 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: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -790.242481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.242481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.546702 (E_RNA) where: Base-Base interactions energy: -538.004 where: short stacking energy: -219.289 Base-Backbone interact. energy: -0.202 local terms energy: -253.341068 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -754.764017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.764017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.279465 (E_RNA) where: Base-Base interactions energy: -518.146 where: short stacking energy: -214.937 Base-Backbone interact. energy: 0.386 local terms energy: -237.519241 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -54.019 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -732.917280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.917280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.259127 (E_RNA) where: Base-Base interactions energy: -502.725 where: short stacking energy: -207.668 Base-Backbone interact. energy: -0.877 local terms energy: -230.656750 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -677.466236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.466236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.021973 (E_RNA) where: Base-Base interactions energy: -447.635 where: short stacking energy: -184.057 Base-Backbone interact. energy: -1.553 local terms energy: -229.833897 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -651.086595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.086595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.824830 (E_RNA) where: Base-Base interactions energy: -433.226 where: short stacking energy: -184.550 Base-Backbone interact. energy: -0.287 local terms energy: -218.312147 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -53.972 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -549.609415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.609415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.635725 (E_RNA) where: Base-Base interactions energy: -354.444 where: short stacking energy: -159.755 Base-Backbone interact. energy: -1.631 local terms energy: -193.560504 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -35.140 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: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -491.350520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.350520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.102971 (E_RNA) where: Base-Base interactions energy: -308.281 where: short stacking energy: -139.205 Base-Backbone interact. energy: -0.095 local terms energy: -183.726223 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -472.326424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.326424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.722072 (E_RNA) where: Base-Base interactions energy: -299.066 where: short stacking energy: -133.423 Base-Backbone interact. energy: 0.224 local terms energy: -173.880648 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -35.518 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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -455.117040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.117040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.627548 (E_RNA) where: Base-Base interactions energy: -287.422 where: short stacking energy: -126.542 Base-Backbone interact. energy: -3.102 local terms energy: -165.103019 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -35.173 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -367.494967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.494967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.624719 (E_RNA) where: Base-Base interactions energy: -220.680 where: short stacking energy: -98.588 Base-Backbone interact. energy: 0.346 local terms energy: -147.291121 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -7.859 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -802.565152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.565152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.976970 (E_RNA) where: Base-Base interactions energy: -553.028 where: short stacking energy: -233.332 Base-Backbone interact. energy: -1.209 local terms energy: -248.740023 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -745.473306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.473306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.640063 (E_RNA) where: Base-Base interactions energy: -507.389 where: short stacking energy: -205.958 Base-Backbone interact. energy: -0.780 local terms energy: -237.471278 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -48.292 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: 221 Temperature: 1.000000 Total energy: -720.175535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.175535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.792107 (E_RNA) where: Base-Base interactions energy: -493.278 where: short stacking energy: -200.407 Base-Backbone interact. energy: -2.444 local terms energy: -225.069732 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -673.667532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.667532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.436568 (E_RNA) where: Base-Base interactions energy: -468.021 where: short stacking energy: -180.829 Base-Backbone interact. energy: 1.037 local terms energy: -208.452557 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -640.164757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.164757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.340832 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -178.548 Base-Backbone interact. energy: 2.534 local terms energy: -204.579670 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -573.320584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.320584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.500994 (E_RNA) where: Base-Base interactions energy: -367.052 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.701 local terms energy: -205.748202 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -496.428361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.428361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.189607 (E_RNA) where: Base-Base interactions energy: -321.427 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.083 local terms energy: -175.679070 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -480.102775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.102775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.574394 (E_RNA) where: Base-Base interactions energy: -305.192 where: short stacking energy: -128.185 Base-Backbone interact. energy: -1.031 local terms energy: -174.351759 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -22.399 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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -443.752959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.752959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.201087 (E_RNA) where: Base-Base interactions energy: -268.289 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.754 local terms energy: -176.158550 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -390.754249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.754249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.047078 (E_RNA) where: Base-Base interactions energy: -240.626 where: short stacking energy: -106.037 Base-Backbone interact. energy: 0.008 local terms energy: -150.428716 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -20.663 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: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -810.473615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.473615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.696008 (E_RNA) where: Base-Base interactions energy: -553.371 where: short stacking energy: -235.796 Base-Backbone interact. energy: 0.717 local terms energy: -258.042279 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -64.201 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: 222 Temperature: 0.950000 Total energy: -757.332030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.332030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.799225 (E_RNA) where: Base-Base interactions energy: -519.089 where: short stacking energy: -211.662 Base-Backbone interact. energy: -0.120 local terms energy: -238.590011 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -711.817107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.817107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.330332 (E_RNA) where: Base-Base interactions energy: -481.635 where: short stacking energy: -212.792 Base-Backbone interact. energy: -1.523 local terms energy: -229.172469 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -63.066 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -680.128308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.128308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.182320 (E_RNA) where: Base-Base interactions energy: -487.411 where: short stacking energy: -195.135 Base-Backbone interact. energy: 0.158 local terms energy: -192.929092 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -643.174400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.174400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.529063 (E_RNA) where: Base-Base interactions energy: -423.964 where: short stacking energy: -195.741 Base-Backbone interact. energy: 3.024 local terms energy: -222.589482 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -48.565 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -569.164401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.164401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463848 (E_RNA) where: Base-Base interactions energy: -373.007 where: short stacking energy: -155.011 Base-Backbone interact. energy: 0.518 local terms energy: -196.974195 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -38.504 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: 222 Temperature: 1.200000 Total energy: -494.567401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.567401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.939483 (E_RNA) where: Base-Base interactions energy: -306.394 where: short stacking energy: -120.469 Base-Backbone interact. energy: -2.701 local terms energy: -185.844549 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -441.378987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.378987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.838077 (E_RNA) where: Base-Base interactions energy: -274.200 where: short stacking energy: -113.314 Base-Backbone interact. energy: -0.958 local terms energy: -166.679572 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -16.969 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -436.839000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.839000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.721241 (E_RNA) where: Base-Base interactions energy: -258.181 where: short stacking energy: -137.903 Base-Backbone interact. energy: 1.740 local terms energy: -181.280284 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -374.569454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.569454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.094267 (E_RNA) where: Base-Base interactions energy: -226.677 where: short stacking energy: -91.366 Base-Backbone interact. energy: -1.023 local terms energy: -147.394449 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -2.833 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: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -803.565119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.565119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.754259 (E_RNA) where: Base-Base interactions energy: -562.018 where: short stacking energy: -234.242 Base-Backbone interact. energy: -1.127 local terms energy: -241.609206 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -61.988 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -745.468813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.468813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.012335 (E_RNA) where: Base-Base interactions energy: -506.309 where: short stacking energy: -214.547 Base-Backbone interact. energy: -0.077 local terms energy: -239.626191 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -741.104148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.104148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.562530 (E_RNA) where: Base-Base interactions energy: -513.646 where: short stacking energy: -216.383 Base-Backbone interact. energy: -0.873 local terms energy: -227.043228 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -59.330 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -654.177103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.177103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.446314 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -178.377 Base-Backbone interact. energy: -0.875 local terms energy: -222.567970 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -660.722611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.722611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.102598 (E_RNA) where: Base-Base interactions energy: -448.899 where: short stacking energy: -178.020 Base-Backbone interact. energy: 1.657 local terms energy: -213.860077 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -583.888631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.888631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.932428 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.939 local terms energy: -194.463866 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.572 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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -499.967757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.967757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.130722 (E_RNA) where: Base-Base interactions energy: -307.659 where: short stacking energy: -145.122 Base-Backbone interact. energy: -2.322 local terms energy: -190.149507 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -34.133 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -453.378957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.378957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.150912 (E_RNA) where: Base-Base interactions energy: -285.341 where: short stacking energy: -132.380 Base-Backbone interact. energy: -0.007 local terms energy: -168.802869 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -437.696763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.696763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.121173 (E_RNA) where: Base-Base interactions energy: -263.461 where: short stacking energy: -117.199 Base-Backbone interact. energy: -1.671 local terms energy: -172.988273 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -28.490 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: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -337.895955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.895955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.634234 (E_RNA) where: Base-Base interactions energy: -196.917 where: short stacking energy: -86.693 Base-Backbone interact. energy: -1.170 local terms energy: -140.547917 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -11.556 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: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -826.974264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.974264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.045344 (E_RNA) where: Base-Base interactions energy: -584.877 where: short stacking energy: -229.735 Base-Backbone interact. energy: -1.202 local terms energy: -240.966640 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -761.421288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.421288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.499529 (E_RNA) where: Base-Base interactions energy: -527.729 where: short stacking energy: -217.313 Base-Backbone interact. energy: 1.349 local terms energy: -235.118628 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -57.576 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: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -737.732342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.732342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.984608 (E_RNA) where: Base-Base interactions energy: -495.365 where: short stacking energy: -193.409 Base-Backbone interact. energy: -1.651 local terms energy: -240.968600 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -674.630911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.630911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.464696 (E_RNA) where: Base-Base interactions energy: -442.483 where: short stacking energy: -187.031 Base-Backbone interact. energy: 2.481 local terms energy: -235.462186 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -649.907311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.907311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.183161 (E_RNA) where: Base-Base interactions energy: -418.303 where: short stacking energy: -178.414 Base-Backbone interact. energy: -1.017 local terms energy: -230.862652 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -51.387 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -586.910665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.910665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026402 (E_RNA) where: Base-Base interactions energy: -382.414 where: short stacking energy: -183.397 Base-Backbone interact. energy: 0.779 local terms energy: -205.392234 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -51.239 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -490.836595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.836595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.538031 (E_RNA) where: Base-Base interactions energy: -303.775 where: short stacking energy: -136.492 Base-Backbone interact. energy: 0.057 local terms energy: -187.820427 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -437.909678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.909678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.448043 (E_RNA) where: Base-Base interactions energy: -273.600 where: short stacking energy: -115.011 Base-Backbone interact. energy: 3.302 local terms energy: -168.150252 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -424.498177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.498177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.822843 (E_RNA) where: Base-Base interactions energy: -260.813 where: short stacking energy: -111.916 Base-Backbone interact. energy: 2.584 local terms energy: -166.593434 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -18.356 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: 224 Temperature: 1.350000 Total energy: -357.582964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.582964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.053324 (E_RNA) where: Base-Base interactions energy: -213.309 where: short stacking energy: -86.954 Base-Backbone interact. energy: 0.745 local terms energy: -145.489149 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -2.396 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: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -840.225276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.225276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.134484 (E_RNA) where: Base-Base interactions energy: -576.442 where: short stacking energy: -239.981 Base-Backbone interact. energy: 0.786 local terms energy: -265.478075 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -781.227200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.227200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.441917 (E_RNA) where: Base-Base interactions energy: -529.227 where: short stacking energy: -231.089 Base-Backbone interact. energy: -0.712 local terms energy: -251.502355 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -70.088 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: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -747.833266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.833266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.637705 (E_RNA) where: Base-Base interactions energy: -507.281 where: short stacking energy: -211.706 Base-Backbone interact. energy: -1.282 local terms energy: -240.074649 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -663.616357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.616357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.795376 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -186.431 Base-Backbone interact. energy: 2.498 local terms energy: -230.170532 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -641.546223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.546223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.690941 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -178.295 Base-Backbone interact. energy: -0.486 local terms energy: -214.404396 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -44.741 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: 225 Temperature: 1.150000 Total energy: -618.193400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.193400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.478400 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -194.001 Base-Backbone interact. energy: -1.464 local terms energy: -221.221796 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -51.403 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -485.409261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.409261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.504456 (E_RNA) where: Base-Base interactions energy: -310.845 where: short stacking energy: -135.082 Base-Backbone interact. energy: -0.354 local terms energy: -175.305251 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -26.669 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: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -469.555027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.555027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.882541 (E_RNA) where: Base-Base interactions energy: -301.193 where: short stacking energy: -130.704 Base-Backbone interact. energy: 1.119 local terms energy: -169.809372 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -421.903415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.903415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.603345 (E_RNA) where: Base-Base interactions energy: -249.157 where: short stacking energy: -111.461 Base-Backbone interact. energy: -0.036 local terms energy: -173.410422 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -18.433 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: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -392.784979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.784979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.498459 (E_RNA) where: Base-Base interactions energy: -248.062 where: short stacking energy: -99.083 Base-Backbone interact. energy: -1.274 local terms energy: -144.162230 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -814.678571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.678571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.915309 (E_RNA) where: Base-Base interactions energy: -568.419 where: short stacking energy: -226.186 Base-Backbone interact. energy: -0.304 local terms energy: -246.192356 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -758.684951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.684951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.712302 (E_RNA) where: Base-Base interactions energy: -526.272 where: short stacking energy: -222.916 Base-Backbone interact. energy: -0.135 local terms energy: -232.305924 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -61.425 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: 226 Temperature: 1.000000 Total energy: -752.780230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.780230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.821380 (E_RNA) where: Base-Base interactions energy: -514.318 where: short stacking energy: -224.527 Base-Backbone interact. energy: 1.283 local terms energy: -239.786652 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -65.702 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -688.846249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.846249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.949580 (E_RNA) where: Base-Base interactions energy: -479.754 where: short stacking energy: -207.555 Base-Backbone interact. energy: -0.155 local terms energy: -209.040876 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -634.728215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.728215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.924395 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -179.494 Base-Backbone interact. energy: -1.336 local terms energy: -208.597622 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -43.160 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -610.347596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.347596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.609222 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -183.605 Base-Backbone interact. energy: 2.892 local terms energy: -213.785893 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -506.602409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.602409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.142252 (E_RNA) where: Base-Base interactions energy: -314.155 where: short stacking energy: -126.652 Base-Backbone interact. energy: 1.168 local terms energy: -194.155564 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -454.076916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.076916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.971774 (E_RNA) where: Base-Base interactions energy: -290.165 where: short stacking energy: -129.249 Base-Backbone interact. energy: 0.455 local terms energy: -165.261202 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -382.658658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.658658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.251807 (E_RNA) where: Base-Base interactions energy: -206.919 where: short stacking energy: -81.286 Base-Backbone interact. energy: -1.100 local terms energy: -177.232205 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -419.495936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.495936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.762172 (E_RNA) where: Base-Base interactions energy: -268.318 where: short stacking energy: -113.303 Base-Backbone interact. energy: -2.090 local terms energy: -150.354242 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 1.266 (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: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -815.839534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.839534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.904260 (E_RNA) where: Base-Base interactions energy: -568.281 where: short stacking energy: -214.708 Base-Backbone interact. energy: -1.447 local terms energy: -246.175890 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -56.522 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: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -752.435765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.435765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.760039 (E_RNA) where: Base-Base interactions energy: -521.455 where: short stacking energy: -217.487 Base-Backbone interact. energy: -0.181 local terms energy: -231.124065 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -63.116 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: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -729.491732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.491732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.666016 (E_RNA) where: Base-Base interactions energy: -484.486 where: short stacking energy: -217.441 Base-Backbone interact. energy: -1.504 local terms energy: -243.675862 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -60.949 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -674.963331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.963331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.559791 (E_RNA) where: Base-Base interactions energy: -462.019 where: short stacking energy: -170.583 Base-Backbone interact. energy: 0.001 local terms energy: -213.541600 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -57.661 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -646.827545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.827545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.268874 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -181.748 Base-Backbone interact. energy: 0.517 local terms energy: -217.135929 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -616.649192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.649192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.597807 (E_RNA) where: Base-Base interactions energy: -399.877 where: short stacking energy: -174.858 Base-Backbone interact. energy: 0.907 local terms energy: -218.627500 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -493.814201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.814201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.395530 (E_RNA) where: Base-Base interactions energy: -305.189 where: short stacking energy: -138.984 Base-Backbone interact. energy: -1.256 local terms energy: -187.951361 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -37.753 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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -472.313997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.313997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.380635 (E_RNA) where: Base-Base interactions energy: -304.086 where: short stacking energy: -131.037 Base-Backbone interact. energy: -0.295 local terms energy: -167.999639 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -24.930 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -425.769855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.769855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.710138 (E_RNA) where: Base-Base interactions energy: -256.088 where: short stacking energy: -128.864 Base-Backbone interact. energy: -0.440 local terms energy: -170.182823 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -399.413896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.413896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.952274 (E_RNA) where: Base-Base interactions energy: -226.886 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.481 local terms energy: -174.585485 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -783.554127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.554127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.833664 (E_RNA) where: Base-Base interactions energy: -541.789 where: short stacking energy: -203.585 Base-Backbone interact. energy: -1.278 local terms energy: -240.766739 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -750.812537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.812537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.310721 (E_RNA) where: Base-Base interactions energy: -517.653 where: short stacking energy: -212.896 Base-Backbone interact. energy: -1.396 local terms energy: -232.261269 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -58.266 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -721.958869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.958869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.272213 (E_RNA) where: Base-Base interactions energy: -467.899 where: short stacking energy: -210.429 Base-Backbone interact. energy: 0.364 local terms energy: -254.736600 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -68.166 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: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -683.434923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.434923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.429801 (E_RNA) where: Base-Base interactions energy: -454.613 where: short stacking energy: -185.111 Base-Backbone interact. energy: -0.818 local terms energy: -228.998324 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -639.702339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.702339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.791615 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -192.738 Base-Backbone interact. energy: -1.425 local terms energy: -220.172956 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -604.701947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.701947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.426916 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -165.375 Base-Backbone interact. energy: -1.820 local terms energy: -205.114213 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -42.047 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -487.984298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.984298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.385503 (E_RNA) where: Base-Base interactions energy: -309.089 where: short stacking energy: -131.794 Base-Backbone interact. energy: -1.013 local terms energy: -178.284050 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -23.997 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -441.017491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.017491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.270152 (E_RNA) where: Base-Base interactions energy: -257.783 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.760 local terms energy: -182.727525 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -33.503 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -436.766824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.766824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.254597 (E_RNA) where: Base-Base interactions energy: -252.391 where: short stacking energy: -125.398 Base-Backbone interact. energy: 0.940 local terms energy: -185.804177 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -28.853 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: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -435.702878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.702878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.404367 (E_RNA) where: Base-Base interactions energy: -259.804 where: short stacking energy: -126.358 Base-Backbone interact. energy: 0.406 local terms energy: -177.006314 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -28.104 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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -816.087316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.087316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.653089 (E_RNA) where: Base-Base interactions energy: -579.617 where: short stacking energy: -243.513 Base-Backbone interact. energy: 0.430 local terms energy: -237.466190 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -59.006 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: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -768.565227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.565227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.864005 (E_RNA) where: Base-Base interactions energy: -519.971 where: short stacking energy: -228.118 Base-Backbone interact. energy: -0.143 local terms energy: -248.750163 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -69.285 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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -735.306576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.306576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.692159 (E_RNA) where: Base-Base interactions energy: -503.273 where: short stacking energy: -201.999 Base-Backbone interact. energy: -0.053 local terms energy: -232.365672 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -57.175 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -678.307393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.307393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.496349 (E_RNA) where: Base-Base interactions energy: -444.038 where: short stacking energy: -189.526 Base-Backbone interact. energy: 0.481 local terms energy: -235.939432 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -629.135133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.135133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.135978 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.833 local terms energy: -218.695208 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -606.496720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.496720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.613542 (E_RNA) where: Base-Base interactions energy: -401.538 where: short stacking energy: -167.006 Base-Backbone interact. energy: -1.738 local terms energy: -204.338101 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -482.055835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.055835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.225800 (E_RNA) where: Base-Base interactions energy: -301.347 where: short stacking energy: -142.935 Base-Backbone interact. energy: -0.622 local terms energy: -180.256769 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -29.744 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: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -460.590034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.590034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.844983 (E_RNA) where: Base-Base interactions energy: -283.903 where: short stacking energy: -135.112 Base-Backbone interact. energy: 4.183 local terms energy: -181.125672 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -427.165362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.165362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.379686 (E_RNA) where: Base-Base interactions energy: -248.518 where: short stacking energy: -109.858 Base-Backbone interact. energy: 0.859 local terms energy: -179.720700 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -26.737 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -367.461843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.461843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.936032 (E_RNA) where: Base-Base interactions energy: -222.222 where: short stacking energy: -112.738 Base-Backbone interact. energy: -1.819 local terms energy: -145.895238 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -788.623702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.623702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.321937 (E_RNA) where: Base-Base interactions energy: -522.334 where: short stacking energy: -220.797 Base-Backbone interact. energy: -2.013 local terms energy: -264.974596 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -59.463 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -71.418 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -775.966131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.966131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.394197 (E_RNA) where: Base-Base interactions energy: -526.597 where: short stacking energy: -209.761 Base-Backbone interact. energy: 0.868 local terms energy: -250.665137 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -57.760 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: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -737.528938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.528938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.040213 (E_RNA) where: Base-Base interactions energy: -498.713 where: short stacking energy: -211.174 Base-Backbone interact. energy: -1.047 local terms energy: -238.280302 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -693.276676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.276676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.899045 (E_RNA) where: Base-Base interactions energy: -472.516 where: short stacking energy: -193.631 Base-Backbone interact. energy: 2.308 local terms energy: -223.690993 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -612.740694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.740694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.180969 (E_RNA) where: Base-Base interactions energy: -397.356 where: short stacking energy: -170.268 Base-Backbone interact. energy: 2.686 local terms energy: -218.510503 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -608.158748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.158748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.412273 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -179.061 Base-Backbone interact. energy: -0.711 local terms energy: -187.386150 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -48.146 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -492.913683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.913683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.248762 (E_RNA) where: Base-Base interactions energy: -296.968 where: short stacking energy: -132.397 Base-Backbone interact. energy: -1.344 local terms energy: -195.937073 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -463.681454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.681454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.173079 (E_RNA) where: Base-Base interactions energy: -290.444 where: short stacking energy: -134.334 Base-Backbone interact. energy: 1.480 local terms energy: -175.208262 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -25.015 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: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -362.163348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.163348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.560968 (E_RNA) where: Base-Base interactions energy: -207.407 where: short stacking energy: -86.627 Base-Backbone interact. energy: -1.410 local terms energy: -153.743228 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -3.338 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -416.329163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.329163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.447526 (E_RNA) where: Base-Base interactions energy: -259.603 where: short stacking energy: -120.283 Base-Backbone interact. energy: -1.008 local terms energy: -156.836668 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -787.393847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.393847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.689379 (E_RNA) where: Base-Base interactions energy: -526.761 where: short stacking energy: -235.815 Base-Backbone interact. energy: -2.361 local terms energy: -258.567278 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -71.903 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -770.420829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.420829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.880942 (E_RNA) where: Base-Base interactions energy: -535.262 where: short stacking energy: -210.204 Base-Backbone interact. energy: 0.925 local terms energy: -236.544238 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -53.102 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -733.819129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.819129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.975750 (E_RNA) where: Base-Base interactions energy: -512.544 where: short stacking energy: -204.500 Base-Backbone interact. energy: -2.740 local terms energy: -218.691561 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -51.930 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -705.656872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.656872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.718270 (E_RNA) where: Base-Base interactions energy: -502.910 where: short stacking energy: -195.996 Base-Backbone interact. energy: 0.811 local terms energy: -203.618652 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -51.731 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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -631.426768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.426768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.958728 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -169.720 Base-Backbone interact. energy: -1.636 local terms energy: -214.534705 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -620.519322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.519322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.907827 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -189.871 Base-Backbone interact. energy: 0.424 local terms energy: -189.225285 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -39.854 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: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -487.054992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.054992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.213530 (E_RNA) where: Base-Base interactions energy: -297.326 where: short stacking energy: -118.980 Base-Backbone interact. energy: 0.383 local terms energy: -190.270776 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -32.024 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -459.097255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.097255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.138199 (E_RNA) where: Base-Base interactions energy: -295.782 where: short stacking energy: -131.084 Base-Backbone interact. energy: 0.748 local terms energy: -165.104967 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -378.631616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.631616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.146056 (E_RNA) where: Base-Base interactions energy: -205.238 where: short stacking energy: -86.911 Base-Backbone interact. energy: -1.887 local terms energy: -172.021600 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -13.785 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: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -416.155965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.155965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.931813 (E_RNA) where: Base-Base interactions energy: -236.434 where: short stacking energy: -99.132 Base-Backbone interact. energy: -0.927 local terms energy: -179.571118 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -789.053862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.053862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.536042 (E_RNA) where: Base-Base interactions energy: -531.282 where: short stacking energy: -231.051 Base-Backbone interact. energy: -3.613 local terms energy: -254.641438 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -69.403 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -772.630276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.630276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.738946 (E_RNA) where: Base-Base interactions energy: -523.091 where: short stacking energy: -219.145 Base-Backbone interact. energy: -0.434 local terms energy: -249.213712 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -740.440592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.440592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.967755 (E_RNA) where: Base-Base interactions energy: -510.585 where: short stacking energy: -207.682 Base-Backbone interact. energy: -1.410 local terms energy: -228.972453 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -697.476831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.476831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.179046 (E_RNA) where: Base-Base interactions energy: -479.255 where: short stacking energy: -196.448 Base-Backbone interact. energy: -2.109 local terms energy: -216.814797 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -636.476399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.476399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.956485 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -182.470 Base-Backbone interact. energy: -1.363 local terms energy: -224.188366 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -52.929 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -612.802573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.802573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.032733 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -179.087 Base-Backbone interact. energy: -1.156 local terms energy: -205.544757 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -497.405311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.405311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.793740 (E_RNA) where: Base-Base interactions energy: -309.105 where: short stacking energy: -135.620 Base-Backbone interact. energy: -1.995 local terms energy: -186.694039 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -464.998610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.998610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.242849 (E_RNA) where: Base-Base interactions energy: -285.807 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.026 local terms energy: -179.410033 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -24.462 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: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -427.654242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.654242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.538272 (E_RNA) where: Base-Base interactions energy: -264.435 where: short stacking energy: -121.029 Base-Backbone interact. energy: 0.946 local terms energy: -165.048907 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -325.847318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.847318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.034219 (E_RNA) where: Base-Base interactions energy: -175.962 where: short stacking energy: -83.004 Base-Backbone interact. energy: 1.269 local terms energy: -152.340712 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -788.136679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.136679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.254750 (E_RNA) where: Base-Base interactions energy: -532.028 where: short stacking energy: -231.649 Base-Backbone interact. energy: -0.971 local terms energy: -255.255980 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -73.733 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -774.300795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.300795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.671426 (E_RNA) where: Base-Base interactions energy: -535.803 where: short stacking energy: -208.025 Base-Backbone interact. energy: 0.622 local terms energy: -239.490464 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -58.435 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -741.385846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.385846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.574930 (E_RNA) where: Base-Base interactions energy: -505.405 where: short stacking energy: -209.606 Base-Backbone interact. energy: -0.491 local terms energy: -235.678641 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -58.109 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -700.747871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.747871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.954929 (E_RNA) where: Base-Base interactions energy: -497.280 where: short stacking energy: -209.683 Base-Backbone interact. energy: -0.748 local terms energy: -202.927837 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -48.586 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: 233 Temperature: 1.100000 Total energy: -667.534677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.534677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.696512 (E_RNA) where: Base-Base interactions energy: -447.390 where: short stacking energy: -197.373 Base-Backbone interact. energy: -1.740 local terms energy: -218.566824 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -600.624244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.624244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.948432 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -174.867 Base-Backbone interact. energy: -0.379 local terms energy: -188.045234 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -508.986790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.986790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.209116 (E_RNA) where: Base-Base interactions energy: -325.601 where: short stacking energy: -141.122 Base-Backbone interact. energy: -1.581 local terms energy: -182.027277 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -25.456 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -473.902404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.902404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.064895 (E_RNA) where: Base-Base interactions energy: -288.848 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.777 local terms energy: -185.440780 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -444.710295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.710295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.146704 (E_RNA) where: Base-Base interactions energy: -279.501 where: short stacking energy: -125.773 Base-Backbone interact. energy: 1.573 local terms energy: -167.218840 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -20.621 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: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -351.203240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.203240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.504534 (E_RNA) where: Base-Base interactions energy: -199.442 where: short stacking energy: -85.637 Base-Backbone interact. energy: 0.596 local terms energy: -152.658215 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -6.201 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -792.433703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.433703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.732954 (E_RNA) where: Base-Base interactions energy: -533.354 where: short stacking energy: -225.578 Base-Backbone interact. energy: 0.002 local terms energy: -259.380302 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -70.846 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -750.096376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.096376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.843036 (E_RNA) where: Base-Base interactions energy: -517.624 where: short stacking energy: -207.543 Base-Backbone interact. energy: -2.010 local terms energy: -231.208285 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -734.573795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.573795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.912498 (E_RNA) where: Base-Base interactions energy: -493.593 where: short stacking energy: -208.105 Base-Backbone interact. energy: -3.114 local terms energy: -238.206169 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -54.008 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -715.458428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.458428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.565313 (E_RNA) where: Base-Base interactions energy: -498.518 where: short stacking energy: -199.934 Base-Backbone interact. energy: 1.034 local terms energy: -218.080926 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -51.339 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -643.586418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.586418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.021129 (E_RNA) where: Base-Base interactions energy: -436.907 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.584 local terms energy: -206.530033 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -632.164365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.164365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.764885 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -199.982 Base-Backbone interact. energy: -0.485 local terms energy: -203.143445 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -491.044678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.044678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.420783 (E_RNA) where: Base-Base interactions energy: -304.955 where: short stacking energy: -137.264 Base-Backbone interact. energy: 0.682 local terms energy: -187.147424 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -33.437 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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -484.831140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.831140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.029966 (E_RNA) where: Base-Base interactions energy: -287.612 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.280 local terms energy: -197.137815 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -25.924 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -418.434903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.434903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.300139 (E_RNA) where: Base-Base interactions energy: -275.168 where: short stacking energy: -126.774 Base-Backbone interact. energy: -0.099 local terms energy: -144.033295 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -367.244737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.244737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.390954 (E_RNA) where: Base-Base interactions energy: -202.657 where: short stacking energy: -103.551 Base-Backbone interact. energy: -0.201 local terms energy: -164.532734 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -23.472 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: 235 Temperature: 0.900000 Total energy: -795.518191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.518191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.117504 (E_RNA) where: Base-Base interactions energy: -524.452 where: short stacking energy: -242.979 Base-Backbone interact. energy: -0.636 local terms energy: -271.029500 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -76.726 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: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -770.959542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.959542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.492458 (E_RNA) where: Base-Base interactions energy: -530.769 where: short stacking energy: -213.701 Base-Backbone interact. energy: 6.051 local terms energy: -246.774617 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -56.544 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: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -745.511221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.511221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.708888 (E_RNA) where: Base-Base interactions energy: -514.566 where: short stacking energy: -218.069 Base-Backbone interact. energy: 3.931 local terms energy: -235.073870 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -58.478 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: 235 Temperature: 1.050000 Total energy: -708.612303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.612303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.864520 (E_RNA) where: Base-Base interactions energy: -480.046 where: short stacking energy: -203.285 Base-Backbone interact. energy: 1.359 local terms energy: -230.177473 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -54.826 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -663.536167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.536167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.184136 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -190.857 Base-Backbone interact. energy: -1.463 local terms energy: -229.767998 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -55.824 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -637.299071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.299071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.780049 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -191.141 Base-Backbone interact. energy: 0.592 local terms energy: -196.207256 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -47.990 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -469.989797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.989797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.490128 (E_RNA) where: Base-Base interactions energy: -284.482 where: short stacking energy: -131.313 Base-Backbone interact. energy: 1.792 local terms energy: -187.799986 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -464.234144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.234144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.163292 (E_RNA) where: Base-Base interactions energy: -302.854 where: short stacking energy: -132.459 Base-Backbone interact. energy: 0.544 local terms energy: -162.853211 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -446.615570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.615570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.925157 (E_RNA) where: Base-Base interactions energy: -279.334 where: short stacking energy: -129.105 Base-Backbone interact. energy: -2.198 local terms energy: -165.392913 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -390.047091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.047091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.484385 (E_RNA) where: Base-Base interactions energy: -242.728 where: short stacking energy: -94.714 Base-Backbone interact. energy: -0.001 local terms energy: -147.754954 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -17.195 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: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -787.935157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.935157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.946864 (E_RNA) where: Base-Base interactions energy: -526.306 where: short stacking energy: -229.935 Base-Backbone interact. energy: -1.879 local terms energy: -259.762117 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -67.693 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: 236 Temperature: 0.950000 Total energy: -799.311673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.311673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.759333 (E_RNA) where: Base-Base interactions energy: -544.093 where: short stacking energy: -212.733 Base-Backbone interact. energy: -2.322 local terms energy: -253.344575 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -53.888 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -728.410719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.410719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.554511 (E_RNA) where: Base-Base interactions energy: -497.044 where: short stacking energy: -199.520 Base-Backbone interact. energy: 0.089 local terms energy: -231.599565 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -54.587 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -715.268541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.268541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.517850 (E_RNA) where: Base-Base interactions energy: -491.362 where: short stacking energy: -178.253 Base-Backbone interact. energy: 0.374 local terms energy: -224.529128 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -662.559545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.559545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.604001 (E_RNA) where: Base-Base interactions energy: -443.664 where: short stacking energy: -192.714 Base-Backbone interact. energy: -0.515 local terms energy: -218.424502 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -640.369896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.369896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.123516 (E_RNA) where: Base-Base interactions energy: -410.938 where: short stacking energy: -175.438 Base-Backbone interact. energy: 1.040 local terms energy: -231.225237 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -508.492087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.492087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.602819 (E_RNA) where: Base-Base interactions energy: -312.555 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.503 local terms energy: -195.544521 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -460.205600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.205600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.299667 (E_RNA) where: Base-Base interactions energy: -291.956 where: short stacking energy: -131.031 Base-Backbone interact. energy: -0.354 local terms energy: -168.989693 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -435.287435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.287435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.428871 (E_RNA) where: Base-Base interactions energy: -281.525 where: short stacking energy: -114.923 Base-Backbone interact. energy: -0.406 local terms energy: -153.497752 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -11.884 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: 236 Temperature: 1.350000 Total energy: -395.684425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.684425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.629775 (E_RNA) where: Base-Base interactions energy: -243.337 where: short stacking energy: -117.465 Base-Backbone interact. energy: 0.511 local terms energy: -154.803607 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -786.087431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.087431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.678650 (E_RNA) where: Base-Base interactions energy: -532.472 where: short stacking energy: -225.888 Base-Backbone interact. energy: -1.932 local terms energy: -252.274348 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -68.153 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -775.283941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.283941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.300208 (E_RNA) where: Base-Base interactions energy: -531.543 where: short stacking energy: -225.835 Base-Backbone interact. energy: -1.063 local terms energy: -243.694688 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -58.159 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -719.156888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.156888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.553341 (E_RNA) where: Base-Base interactions energy: -491.941 where: short stacking energy: -202.140 Base-Backbone interact. energy: 0.215 local terms energy: -227.827620 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -48.655 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: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -717.239721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.239721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.472561 (E_RNA) where: Base-Base interactions energy: -494.322 where: short stacking energy: -192.932 Base-Backbone interact. energy: 2.202 local terms energy: -225.352334 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -54.653 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -662.197308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.197308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.541553 (E_RNA) where: Base-Base interactions energy: -452.427 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.399 local terms energy: -209.715978 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -620.176210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.176210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.628348 (E_RNA) where: Base-Base interactions energy: -410.823 where: short stacking energy: -172.861 Base-Backbone interact. energy: -1.925 local terms energy: -207.880239 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -45.550 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -471.780299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.780299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.562800 (E_RNA) where: Base-Base interactions energy: -288.964 where: short stacking energy: -134.004 Base-Backbone interact. energy: 3.455 local terms energy: -187.053621 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -491.812515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.812515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.943550 (E_RNA) where: Base-Base interactions energy: -329.530 where: short stacking energy: -135.071 Base-Backbone interact. energy: 5.630 local terms energy: -168.043032 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -30.939 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: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -394.103907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.103907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.303542 (E_RNA) where: Base-Base interactions energy: -224.394 where: short stacking energy: -93.371 Base-Backbone interact. energy: -1.165 local terms energy: -168.744404 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -19.515 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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -409.489908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.489908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.739355 (E_RNA) where: Base-Base interactions energy: -278.168 where: short stacking energy: -125.283 Base-Backbone interact. energy: -0.444 local terms energy: -131.127318 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -21.746 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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -788.831723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.831723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.156258 (E_RNA) where: Base-Base interactions energy: -532.353 where: short stacking energy: -220.534 Base-Backbone interact. energy: -2.014 local terms energy: -254.788763 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -63.761 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -790.833303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.833303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.659714 (E_RNA) where: Base-Base interactions energy: -551.695 where: short stacking energy: -232.179 Base-Backbone interact. energy: -1.478 local terms energy: -238.487239 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -68.088 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: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -752.688002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.688002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.831071 (E_RNA) where: Base-Base interactions energy: -510.807 where: short stacking energy: -215.354 Base-Backbone interact. energy: 0.121 local terms energy: -242.145309 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -55.266 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -699.810604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.810604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.928916 (E_RNA) where: Base-Base interactions energy: -496.600 where: short stacking energy: -196.258 Base-Backbone interact. energy: -1.328 local terms energy: -202.000937 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -668.694186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.694186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.372495 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -194.391 Base-Backbone interact. energy: -1.026 local terms energy: -241.371755 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -60.679 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: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -616.985331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.985331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.597003 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -179.027 Base-Backbone interact. energy: -3.305 local terms energy: -210.203597 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -481.760495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.760495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.719672 (E_RNA) where: Base-Base interactions energy: -312.042 where: short stacking energy: -144.491 Base-Backbone interact. energy: 0.555 local terms energy: -171.232475 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -538.682444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.682444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.929233 (E_RNA) where: Base-Base interactions energy: -366.094 where: short stacking energy: -137.711 Base-Backbone interact. energy: -0.637 local terms energy: -172.197755 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -430.197450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.197450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.327695 (E_RNA) where: Base-Base interactions energy: -266.015 where: short stacking energy: -128.691 Base-Backbone interact. energy: -1.268 local terms energy: -163.044732 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -23.242 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: 238 Temperature: 1.350000 Total energy: -363.192818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.192818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.710946 (E_RNA) where: Base-Base interactions energy: -195.437 where: short stacking energy: -102.557 Base-Backbone interact. energy: -1.138 local terms energy: -167.136100 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -21.073 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: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -789.059413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.059413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.179883 (E_RNA) where: Base-Base interactions energy: -519.774 where: short stacking energy: -213.148 Base-Backbone interact. energy: -2.012 local terms energy: -267.394541 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -70.018 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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -791.805816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.805816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.312344 (E_RNA) where: Base-Base interactions energy: -570.198 where: short stacking energy: -219.209 Base-Backbone interact. energy: -0.337 local terms energy: -221.776763 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -54.616 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -760.565221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.565221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.579218 (E_RNA) where: Base-Base interactions energy: -528.014 where: short stacking energy: -207.506 Base-Backbone interact. energy: -2.216 local terms energy: -230.349178 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -61.021 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -691.827895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.827895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.082820 (E_RNA) where: Base-Base interactions energy: -469.261 where: short stacking energy: -200.663 Base-Backbone interact. energy: 0.822 local terms energy: -223.643779 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -631.424785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.424785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.225043 (E_RNA) where: Base-Base interactions energy: -416.780 where: short stacking energy: -176.412 Base-Backbone interact. energy: 1.523 local terms energy: -216.968425 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -44.797 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: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -592.740111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246246 (E_RNA) where: Base-Base interactions energy: -394.012 where: short stacking energy: -162.462 Base-Backbone interact. energy: -2.570 local terms energy: -196.664358 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -482.238346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.238346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.312782 (E_RNA) where: Base-Base interactions energy: -291.432 where: short stacking energy: -126.015 Base-Backbone interact. energy: -2.469 local terms energy: -188.411874 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -31.038 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -587.707747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368227 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.551 local terms energy: -181.995810 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -403.688181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.688181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.936986 (E_RNA) where: Base-Base interactions energy: -253.647 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.795 local terms energy: -149.495165 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -16.245 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: 239 Temperature: 1.350000 Total energy: -381.421186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.421186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.591395 (E_RNA) where: Base-Base interactions energy: -203.022 where: short stacking energy: -96.914 Base-Backbone interact. energy: 0.847 local terms energy: -179.416764 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -17.111 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: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -794.529370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.529370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.085414 (E_RNA) where: Base-Base interactions energy: -519.654 where: short stacking energy: -243.477 Base-Backbone interact. energy: -1.023 local terms energy: -274.408496 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -73.874 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -785.485707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.485707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.983619 (E_RNA) where: Base-Base interactions energy: -535.190 where: short stacking energy: -209.469 Base-Backbone interact. energy: -1.635 local terms energy: -250.158699 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -752.152412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.152412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.320278 (E_RNA) where: Base-Base interactions energy: -520.380 where: short stacking energy: -214.333 Base-Backbone interact. energy: -1.037 local terms energy: -231.903282 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -56.161 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -694.272261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.272261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.407637 (E_RNA) where: Base-Base interactions energy: -476.154 where: short stacking energy: -197.223 Base-Backbone interact. energy: 0.042 local terms energy: -218.295323 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -641.825215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.825215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.213555 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -177.550 Base-Backbone interact. energy: -2.643 local terms energy: -209.339924 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -614.791003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.791003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.214646 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.380 local terms energy: -208.343806 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -46.622 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: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -613.019810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.019810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.525098 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -155.506 Base-Backbone interact. energy: 5.193 local terms energy: -186.907997 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -472.846275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.846275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.497316 (E_RNA) where: Base-Base interactions energy: -310.509 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.855 local terms energy: -162.133549 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -406.967438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.967438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.459500 (E_RNA) where: Base-Base interactions energy: -225.901 where: short stacking energy: -109.610 Base-Backbone interact. energy: -0.799 local terms energy: -180.759902 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -20.700 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: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -402.630727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.630727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.210620 (E_RNA) where: Base-Base interactions energy: -236.738 where: short stacking energy: -117.449 Base-Backbone interact. energy: -0.942 local terms energy: -165.530148 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -784.576996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.576996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.662624 (E_RNA) where: Base-Base interactions energy: -518.061 where: short stacking energy: -230.292 Base-Backbone interact. energy: -0.505 local terms energy: -266.095849 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -74.156 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -763.044369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.044369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.905082 (E_RNA) where: Base-Base interactions energy: -534.959 where: short stacking energy: -223.347 Base-Backbone interact. energy: -0.872 local terms energy: -228.073806 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -55.203 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: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -771.665132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.665132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.613757 (E_RNA) where: Base-Base interactions energy: -544.622 where: short stacking energy: -217.789 Base-Backbone interact. energy: -3.395 local terms energy: -224.596274 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -713.771710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.771710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.338998 (E_RNA) where: Base-Base interactions energy: -489.212 where: short stacking energy: -202.891 Base-Backbone interact. energy: -0.974 local terms energy: -224.153685 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -658.688059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.688059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.233326 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -194.239 Base-Backbone interact. energy: -0.843 local terms energy: -219.617268 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -635.411391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.411391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.575439 (E_RNA) where: Base-Base interactions energy: -414.373 where: short stacking energy: -173.333 Base-Backbone interact. energy: 0.258 local terms energy: -221.460460 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -48.016 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: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -595.941506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.301975 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -153.237 Base-Backbone interact. energy: 2.991 local terms energy: -195.431367 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -39.641 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: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -453.197292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.197292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.600019 (E_RNA) where: Base-Base interactions energy: -264.472 where: short stacking energy: -125.962 Base-Backbone interact. energy: 1.788 local terms energy: -190.916451 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -25.616 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: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -415.903439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.903439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.021374 (E_RNA) where: Base-Base interactions energy: -257.468 where: short stacking energy: -133.344 Base-Backbone interact. energy: 0.292 local terms energy: -159.845726 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -392.919863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.919863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.318271 (E_RNA) where: Base-Base interactions energy: -229.883 where: short stacking energy: -103.006 Base-Backbone interact. energy: -0.155 local terms energy: -163.280942 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -12.453 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: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -785.606924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.606924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.044315 (E_RNA) where: Base-Base interactions energy: -525.539 where: short stacking energy: -237.653 Base-Backbone interact. energy: -1.165 local terms energy: -259.340327 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -75.932 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: 242 Temperature: 0.950000 Total energy: -787.039836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.039836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.196212 (E_RNA) where: Base-Base interactions energy: -540.616 where: short stacking energy: -215.369 Base-Backbone interact. energy: -0.367 local terms energy: -246.213294 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -63.269 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: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -734.677484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.677484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.065794 (E_RNA) where: Base-Base interactions energy: -513.684 where: short stacking energy: -196.205 Base-Backbone interact. energy: 1.849 local terms energy: -223.231629 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -767.735526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.735526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.206780 (E_RNA) where: Base-Base interactions energy: -530.843 where: short stacking energy: -218.603 Base-Backbone interact. energy: 0.540 local terms energy: -237.903838 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -648.692489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.692489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.711877 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -182.450 Base-Backbone interact. energy: -1.084 local terms energy: -217.362527 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -54.735 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -648.606614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.606614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.856169 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -188.526 Base-Backbone interact. energy: 0.455 local terms energy: -212.001146 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -44.621 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -613.291751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.291751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.677459 (E_RNA) where: Base-Base interactions energy: -395.800 where: short stacking energy: -184.290 Base-Backbone interact. energy: -0.886 local terms energy: -216.991112 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -58.920 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -458.709308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.709308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.898869 (E_RNA) where: Base-Base interactions energy: -275.904 where: short stacking energy: -120.520 Base-Backbone interact. energy: -1.230 local terms energy: -181.765561 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -28.469 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: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -390.191931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.191931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.703466 (E_RNA) where: Base-Base interactions energy: -248.024 where: short stacking energy: -110.829 Base-Backbone interact. energy: -0.400 local terms energy: -142.279657 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -12.023 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -396.177537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.177537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.673580 (E_RNA) where: Base-Base interactions energy: -232.379 where: short stacking energy: -100.298 Base-Backbone interact. energy: -1.724 local terms energy: -162.570747 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -15.635 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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -789.162510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.162510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.354952 (E_RNA) where: Base-Base interactions energy: -531.403 where: short stacking energy: -230.098 Base-Backbone interact. energy: -0.140 local terms energy: -257.811595 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -773.206612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.206612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.344519 (E_RNA) where: Base-Base interactions energy: -531.405 where: short stacking energy: -211.281 Base-Backbone interact. energy: -1.266 local terms energy: -240.673026 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -59.995 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -715.623167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.623167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.091424 (E_RNA) where: Base-Base interactions energy: -497.422 where: short stacking energy: -196.787 Base-Backbone interact. energy: -2.705 local terms energy: -215.964503 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -49.014 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -742.858590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.858590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.242411 (E_RNA) where: Base-Base interactions energy: -526.150 where: short stacking energy: -203.557 Base-Backbone interact. energy: -1.150 local terms energy: -215.941577 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -664.305588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.305588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.743636 (E_RNA) where: Base-Base interactions energy: -422.248 where: short stacking energy: -193.239 Base-Backbone interact. energy: -1.206 local terms energy: -241.289424 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -60.451 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: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -655.309776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.309776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.796876 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -181.582 Base-Backbone interact. energy: -0.250 local terms energy: -213.398356 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -51.079 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -574.584284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.584284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.443159 (E_RNA) where: Base-Base interactions energy: -376.635 where: short stacking energy: -153.937 Base-Backbone interact. energy: -1.853 local terms energy: -196.955535 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -37.936 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: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -455.178787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.178787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.911246 (E_RNA) where: Base-Base interactions energy: -267.898 where: short stacking energy: -126.924 Base-Backbone interact. energy: -0.250 local terms energy: -187.763543 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -422.501734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.501734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.599316 (E_RNA) where: Base-Base interactions energy: -248.171 where: short stacking energy: -119.139 Base-Backbone interact. energy: -0.070 local terms energy: -177.358273 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 3.098 (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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -388.717274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.717274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.278405 (E_RNA) where: Base-Base interactions energy: -236.445 where: short stacking energy: -101.102 Base-Backbone interact. energy: -0.966 local terms energy: -151.867142 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -15.651 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -795.985358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.985358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.452931 (E_RNA) where: Base-Base interactions energy: -537.991 where: short stacking energy: -221.628 Base-Backbone interact. energy: -2.302 local terms energy: -256.160117 where: bonds (distance) C4'-P energy: -52.304 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -68.608 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -797.553191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.553191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.853648 (E_RNA) where: Base-Base interactions energy: -561.116 where: short stacking energy: -230.708 Base-Backbone interact. energy: -2.726 local terms energy: -234.011711 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -766.665600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.665600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.941568 (E_RNA) where: Base-Base interactions energy: -527.414 where: short stacking energy: -214.725 Base-Backbone interact. energy: 0.157 local terms energy: -239.684410 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -708.852762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.852762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.016557 (E_RNA) where: Base-Base interactions energy: -485.921 where: short stacking energy: -199.839 Base-Backbone interact. energy: -1.695 local terms energy: -221.399875 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -41.726 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -661.414254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.414254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.563612 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -180.403 Base-Backbone interact. energy: -2.161 local terms energy: -227.257031 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -49.149 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: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -592.790228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.295021 (E_RNA) where: Base-Base interactions energy: -384.489 where: short stacking energy: -166.292 Base-Backbone interact. energy: 1.674 local terms energy: -210.480522 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -583.489651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221628 (E_RNA) where: Base-Base interactions energy: -375.443 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.809 local terms energy: -207.969790 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -456.706733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.706733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.400756 (E_RNA) where: Base-Base interactions energy: -270.391 where: short stacking energy: -122.261 Base-Backbone interact. energy: 0.933 local terms energy: -187.942014 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -427.168753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.168753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.932036 (E_RNA) where: Base-Base interactions energy: -256.254 where: short stacking energy: -129.232 Base-Backbone interact. energy: 0.266 local terms energy: -172.944231 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -385.717332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.717332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.338384 (E_RNA) where: Base-Base interactions energy: -249.073 where: short stacking energy: -100.790 Base-Backbone interact. energy: 2.414 local terms energy: -139.678692 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -795.473041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.473041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.876543 (E_RNA) where: Base-Base interactions energy: -537.467 where: short stacking energy: -228.601 Base-Backbone interact. energy: -1.773 local terms energy: -256.635698 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -70.771 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -789.734095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.734095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.103481 (E_RNA) where: Base-Base interactions energy: -553.051 where: short stacking energy: -225.663 Base-Backbone interact. energy: 0.135 local terms energy: -237.188338 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -765.874741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.874741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.962239 (E_RNA) where: Base-Base interactions energy: -533.720 where: short stacking energy: -221.637 Base-Backbone interact. energy: -1.723 local terms energy: -230.519392 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -59.181 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -707.745113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.745113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.227035 (E_RNA) where: Base-Base interactions energy: -497.421 where: short stacking energy: -185.629 Base-Backbone interact. energy: 0.149 local terms energy: -210.955880 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.250 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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -644.819585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.819585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.850953 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -185.105 Base-Backbone interact. energy: -0.718 local terms energy: -200.439025 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -51.603 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: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -607.864216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.864216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.496250 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -172.140 Base-Backbone interact. energy: -2.249 local terms energy: -213.111613 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -575.121623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517562 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -157.193 Base-Backbone interact. energy: 0.898 local terms energy: -201.775267 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -40.594 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: 245 Temperature: 1.250000 Total energy: -476.199866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.199866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.356719 (E_RNA) where: Base-Base interactions energy: -299.693 where: short stacking energy: -141.420 Base-Backbone interact. energy: 0.707 local terms energy: -177.371021 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -25.534 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: 245 Temperature: 1.300000 Total energy: -404.927461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.927461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.663835 (E_RNA) where: Base-Base interactions energy: -227.861 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.331 local terms energy: -177.471878 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -346.797930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.797930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.964278 (E_RNA) where: Base-Base interactions energy: -200.145 where: short stacking energy: -77.420 Base-Backbone interact. energy: -0.546 local terms energy: -146.273269 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -8.489 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: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -822.057794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.057794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.442355 (E_RNA) where: Base-Base interactions energy: -565.212 where: short stacking energy: -235.282 Base-Backbone interact. energy: 0.468 local terms energy: -257.698387 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -62.883 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -777.281146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.281146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.422110 (E_RNA) where: Base-Base interactions energy: -525.256 where: short stacking energy: -223.087 Base-Backbone interact. energy: -1.860 local terms energy: -250.306680 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -71.400 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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -705.787748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.787748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.954782 (E_RNA) where: Base-Base interactions energy: -481.644 where: short stacking energy: -196.926 Base-Backbone interact. energy: 2.391 local terms energy: -226.701532 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -49.751 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: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -754.433119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.433119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.903648 (E_RNA) where: Base-Base interactions energy: -512.978 where: short stacking energy: -209.021 Base-Backbone interact. energy: -1.696 local terms energy: -240.229272 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -57.838 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -658.274236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.274236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.114876 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -185.011 Base-Backbone interact. energy: -0.958 local terms energy: -231.021811 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -54.431 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -615.143811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.143811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.326173 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -159.458 Base-Backbone interact. energy: -1.465 local terms energy: -202.653010 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -559.291539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.291539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.892459 (E_RNA) where: Base-Base interactions energy: -383.957 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.629 local terms energy: -175.306665 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -464.274158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.274158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.716513 (E_RNA) where: Base-Base interactions energy: -294.385 where: short stacking energy: -123.636 Base-Backbone interact. energy: 5.032 local terms energy: -175.363151 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -18.967 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: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -432.047682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.047682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.217645 (E_RNA) where: Base-Base interactions energy: -259.377 where: short stacking energy: -128.707 Base-Backbone interact. energy: -1.592 local terms energy: -171.248958 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -26.335 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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -343.488292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.488292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.994813 (E_RNA) where: Base-Base interactions energy: -208.818 where: short stacking energy: -102.106 Base-Backbone interact. energy: 3.475 local terms energy: -138.651886 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -3.282 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: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -800.480375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.480375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.759573 (E_RNA) where: Base-Base interactions energy: -538.695 where: short stacking energy: -219.486 Base-Backbone interact. energy: 1.241 local terms energy: -263.306314 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -60.474 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -783.239277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.239277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.587665 (E_RNA) where: Base-Base interactions energy: -519.865 where: short stacking energy: -235.435 Base-Backbone interact. energy: -0.066 local terms energy: -263.656292 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -73.097 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: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -704.374926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.374926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.750577 (E_RNA) where: Base-Base interactions energy: -457.212 where: short stacking energy: -198.150 Base-Backbone interact. energy: -0.073 local terms energy: -247.465349 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -53.167 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: 247 Temperature: 1.050000 Total energy: -744.487890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.487890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.610990 (E_RNA) where: Base-Base interactions energy: -499.203 where: short stacking energy: -196.446 Base-Backbone interact. energy: -1.283 local terms energy: -244.124503 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -54.718 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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -641.684228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.684228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.850341 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -168.841 Base-Backbone interact. energy: -1.665 local terms energy: -208.697027 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -49.835 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: 247 Temperature: 1.150000 Total energy: -626.203703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.203703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.962372 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -163.216 Base-Backbone interact. energy: 0.788 local terms energy: -206.996687 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -575.041632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.041632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276138 (E_RNA) where: Base-Base interactions energy: -363.633 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.176 local terms energy: -211.467482 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -446.295684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.295684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.069669 (E_RNA) where: Base-Base interactions energy: -259.921 where: short stacking energy: -120.564 Base-Backbone interact. energy: -1.532 local terms energy: -185.616165 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -436.329315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.329315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.783569 (E_RNA) where: Base-Base interactions energy: -271.826 where: short stacking energy: -125.399 Base-Backbone interact. energy: -0.151 local terms energy: -164.806184 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -22.566 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: 247 Temperature: 1.350000 Total energy: -325.770517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.770517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.830759 (E_RNA) where: Base-Base interactions energy: -173.135 where: short stacking energy: -82.910 Base-Backbone interact. energy: 1.974 local terms energy: -154.669689 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: 0.510 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: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -810.880231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.880231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.920829 (E_RNA) where: Base-Base interactions energy: -537.292 where: short stacking energy: -250.654 Base-Backbone interact. energy: -0.339 local terms energy: -273.289726 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -72.604 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -789.894271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.894271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.221596 (E_RNA) where: Base-Base interactions energy: -537.538 where: short stacking energy: -218.907 Base-Backbone interact. energy: 0.995 local terms energy: -253.678657 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -61.775 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -778.253980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.253980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.434543 (E_RNA) where: Base-Base interactions energy: -529.725 where: short stacking energy: -218.151 Base-Backbone interact. energy: 2.464 local terms energy: -251.173422 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -62.541 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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -708.644644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.644644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.750954 (E_RNA) where: Base-Base interactions energy: -485.471 where: short stacking energy: -201.917 Base-Backbone interact. energy: 0.678 local terms energy: -223.958102 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -51.375 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: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -635.721515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.721515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.843390 (E_RNA) where: Base-Base interactions energy: -419.662 where: short stacking energy: -171.410 Base-Backbone interact. energy: 0.726 local terms energy: -217.907396 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -43.112 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: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -616.788918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.788918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.027873 (E_RNA) where: Base-Base interactions energy: -399.648 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.467 local terms energy: -216.912884 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -41.426 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -567.509126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.509126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.198784 (E_RNA) where: Base-Base interactions energy: -353.378 where: short stacking energy: -155.326 Base-Backbone interact. energy: 0.184 local terms energy: -215.005481 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -436.097968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.097968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.966627 (E_RNA) where: Base-Base interactions energy: -245.668 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.348 local terms energy: -190.950454 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -443.175487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.175487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.683087 (E_RNA) where: Base-Base interactions energy: -280.077 where: short stacking energy: -117.260 Base-Backbone interact. energy: -1.214 local terms energy: -162.392256 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -21.118 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: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -323.363619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.363619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.998519 (E_RNA) where: Base-Base interactions energy: -167.223 where: short stacking energy: -87.265 Base-Backbone interact. energy: -1.070 local terms energy: -159.705823 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -795.394569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.394569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.755922 (E_RNA) where: Base-Base interactions energy: -526.716 where: short stacking energy: -240.143 Base-Backbone interact. energy: -2.133 local terms energy: -266.907225 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -75.177 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: 249 Temperature: 0.950000 Total energy: -776.428143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.428143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.512231 (E_RNA) where: Base-Base interactions energy: -535.159 where: short stacking energy: -204.834 Base-Backbone interact. energy: -0.511 local terms energy: -241.842851 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -60.706 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -758.356499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.356499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.484928 (E_RNA) where: Base-Base interactions energy: -519.020 where: short stacking energy: -211.242 Base-Backbone interact. energy: 1.473 local terms energy: -240.937132 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -57.458 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -700.955297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.955297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.949076 (E_RNA) where: Base-Base interactions energy: -475.332 where: short stacking energy: -189.736 Base-Backbone interact. energy: -2.399 local terms energy: -224.218733 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -51.440 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: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -622.670968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.670968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.045648 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -197.021 Base-Backbone interact. energy: -0.223 local terms energy: -214.416660 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -601.593276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.593276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.753687 (E_RNA) where: Base-Base interactions energy: -393.002 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.963 local terms energy: -207.789087 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -37.990 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: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -543.432176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.432176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.272832 (E_RNA) where: Base-Base interactions energy: -358.120 where: short stacking energy: -148.681 Base-Backbone interact. energy: 0.061 local terms energy: -186.213389 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -36.179 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -447.014561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.014561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.458516 (E_RNA) where: Base-Base interactions energy: -273.958 where: short stacking energy: -125.197 Base-Backbone interact. energy: 0.413 local terms energy: -173.913160 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -440.810668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.810668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.059947 (E_RNA) where: Base-Base interactions energy: -267.688 where: short stacking energy: -113.491 Base-Backbone interact. energy: -1.465 local terms energy: -171.907349 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -22.564 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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -334.299220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.299220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.964330 (E_RNA) where: Base-Base interactions energy: -188.356 where: short stacking energy: -87.253 Base-Backbone interact. energy: -1.655 local terms energy: -144.953609 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -791.161551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.161551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.626856 (E_RNA) where: Base-Base interactions energy: -557.273 where: short stacking energy: -235.973 Base-Backbone interact. energy: -1.429 local terms energy: -232.925243 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -778.473372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.473372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.654500 (E_RNA) where: Base-Base interactions energy: -528.740 where: short stacking energy: -220.506 Base-Backbone interact. energy: -0.770 local terms energy: -249.144426 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -67.125 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -743.058905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.058905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.671623 (E_RNA) where: Base-Base interactions energy: -510.758 where: short stacking energy: -215.322 Base-Backbone interact. energy: -1.849 local terms energy: -231.065021 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -58.454 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -690.815366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.815366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.680334 (E_RNA) where: Base-Base interactions energy: -463.634 where: short stacking energy: -183.676 Base-Backbone interact. energy: -2.201 local terms energy: -225.845062 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -633.195713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.195713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.735056 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -186.319 Base-Backbone interact. energy: -1.364 local terms energy: -210.216206 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -611.964930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.964930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.339908 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -159.960 Base-Backbone interact. energy: 0.041 local terms energy: -201.284060 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -539.646570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.646570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.886418 (E_RNA) where: Base-Base interactions energy: -349.260 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.169 local terms energy: -191.457403 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -464.735649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.735649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.980887 (E_RNA) where: Base-Base interactions energy: -272.788 where: short stacking energy: -115.288 Base-Backbone interact. energy: -1.481 local terms energy: -191.711788 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -452.607623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.607623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.676364 (E_RNA) where: Base-Base interactions energy: -296.705 where: short stacking energy: -122.523 Base-Backbone interact. energy: -1.918 local terms energy: -154.052709 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -12.434 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -341.239178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.239178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.093635 (E_RNA) where: Base-Base interactions energy: -197.513 where: short stacking energy: -95.423 Base-Backbone interact. energy: 2.381 local terms energy: -146.961559 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -8.348 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: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -796.081535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.081535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.828270 (E_RNA) where: Base-Base interactions energy: -567.133 where: short stacking energy: -218.385 Base-Backbone interact. energy: -3.286 local terms energy: -226.409263 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -772.754589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.754589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.437123 (E_RNA) where: Base-Base interactions energy: -511.674 where: short stacking energy: -222.924 Base-Backbone interact. energy: 0.010 local terms energy: -261.772260 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -73.917 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: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -744.501511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.501511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.645957 (E_RNA) where: Base-Base interactions energy: -512.793 where: short stacking energy: -206.510 Base-Backbone interact. energy: 3.409 local terms energy: -235.261195 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -55.104 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -650.779974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.779974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.950660 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -188.010 Base-Backbone interact. energy: 0.126 local terms energy: -214.685283 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 1.171 (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: 251 Temperature: 1.100000 Total energy: -629.644679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.644679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.767790 (E_RNA) where: Base-Base interactions energy: -410.790 where: short stacking energy: -179.131 Base-Backbone interact. energy: -2.316 local terms energy: -216.661940 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -52.707 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -662.415829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.415829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.176331 (E_RNA) where: Base-Base interactions energy: -441.862 where: short stacking energy: -193.962 Base-Backbone interact. energy: -1.685 local terms energy: -219.628531 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -61.435 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -567.975320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513244 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -149.247 Base-Backbone interact. energy: -1.790 local terms energy: -195.076981 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -461.993383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.993383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.794359 (E_RNA) where: Base-Base interactions energy: -274.295 where: short stacking energy: -129.331 Base-Backbone interact. energy: -1.809 local terms energy: -186.690419 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -434.636435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.636435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.094354 (E_RNA) where: Base-Base interactions energy: -287.608 where: short stacking energy: -126.507 Base-Backbone interact. energy: 0.165 local terms energy: -147.651828 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -17.598 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -356.236344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.236344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.236344 (E_RNA) where: Base-Base interactions energy: -201.689 where: short stacking energy: -90.447 Base-Backbone interact. energy: -0.526 local terms energy: -154.020882 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -806.578688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.578688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.155242 (E_RNA) where: Base-Base interactions energy: -539.991 where: short stacking energy: -229.332 Base-Backbone interact. energy: -0.732 local terms energy: -266.432217 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -71.259 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -763.114290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.114290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.137816 (E_RNA) where: Base-Base interactions energy: -533.059 where: short stacking energy: -215.116 Base-Backbone interact. energy: -0.218 local terms energy: -229.860779 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -61.010 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -766.885157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.885157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.329174 (E_RNA) where: Base-Base interactions energy: -531.999 where: short stacking energy: -230.183 Base-Backbone interact. energy: -1.893 local terms energy: -233.436936 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -639.883564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.883564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.024284 (E_RNA) where: Base-Base interactions energy: -425.209 where: short stacking energy: -175.606 Base-Backbone interact. energy: 0.175 local terms energy: -215.989581 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -647.417508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.417508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.475909 (E_RNA) where: Base-Base interactions energy: -439.120 where: short stacking energy: -172.771 Base-Backbone interact. energy: -1.051 local terms energy: -207.304432 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -47.143 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -594.288506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.288506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654234 (E_RNA) where: Base-Base interactions energy: -380.773 where: short stacking energy: -159.557 Base-Backbone interact. energy: -1.955 local terms energy: -211.925689 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -547.243776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.243776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.419517 (E_RNA) where: Base-Base interactions energy: -378.168 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.163 local terms energy: -169.087924 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -25.803 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: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -484.892330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.892330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.212415 (E_RNA) where: Base-Base interactions energy: -299.555 where: short stacking energy: -124.376 Base-Backbone interact. energy: -1.207 local terms energy: -184.450428 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -26.336 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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -357.518344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.518344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.267807 (E_RNA) where: Base-Base interactions energy: -198.484 where: short stacking energy: -100.072 Base-Backbone interact. energy: -0.931 local terms energy: -158.852791 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -10.476 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -400.295869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.295869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.477883 (E_RNA) where: Base-Base interactions energy: -244.262 where: short stacking energy: -93.403 Base-Backbone interact. energy: -1.505 local terms energy: -154.710183 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -9.945 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: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -800.593871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.593871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.896881 (E_RNA) where: Base-Base interactions energy: -538.658 where: short stacking energy: -239.490 Base-Backbone interact. energy: 1.560 local terms energy: -263.799215 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -71.025 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -763.272039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.272039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.550023 (E_RNA) where: Base-Base interactions energy: -533.049 where: short stacking energy: -219.158 Base-Backbone interact. energy: -0.059 local terms energy: -230.442278 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -743.495648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.495648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.118415 (E_RNA) where: Base-Base interactions energy: -497.225 where: short stacking energy: -209.892 Base-Backbone interact. energy: -0.810 local terms energy: -246.083216 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -61.138 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -692.087553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.087553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.516572 (E_RNA) where: Base-Base interactions energy: -456.447 where: short stacking energy: -201.511 Base-Backbone interact. energy: -0.516 local terms energy: -235.554196 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -56.210 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -630.643721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.643721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.611111 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -184.082 Base-Backbone interact. energy: -0.386 local terms energy: -203.177955 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -577.527811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.727736 (E_RNA) where: Base-Base interactions energy: -385.352 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.999 local terms energy: -192.376932 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -576.976479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.976479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.539079 (E_RNA) where: Base-Base interactions energy: -383.699 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.826 local terms energy: -193.014369 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -464.811677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.811677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.993377 (E_RNA) where: Base-Base interactions energy: -291.533 where: short stacking energy: -133.444 Base-Backbone interact. energy: 1.723 local terms energy: -175.183002 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -26.395 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: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -378.119917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.119917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.375982 (E_RNA) where: Base-Base interactions energy: -206.238 where: short stacking energy: -98.795 Base-Backbone interact. energy: -1.364 local terms energy: -170.773611 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -395.406535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.406535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.820726 (E_RNA) where: Base-Base interactions energy: -228.989 where: short stacking energy: -103.508 Base-Backbone interact. energy: -2.190 local terms energy: -164.641609 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -26.411 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: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -807.700616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.700616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.034028 (E_RNA) where: Base-Base interactions energy: -555.847 where: short stacking energy: -234.440 Base-Backbone interact. energy: -0.806 local terms energy: -251.380816 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -70.273 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -773.859576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.859576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.085487 (E_RNA) where: Base-Base interactions energy: -533.267 where: short stacking energy: -224.622 Base-Backbone interact. energy: -1.146 local terms energy: -239.673021 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -721.548767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.548767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.847120 (E_RNA) where: Base-Base interactions energy: -474.222 where: short stacking energy: -192.997 Base-Backbone interact. energy: -1.491 local terms energy: -246.134267 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -61.112 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -690.321658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.321658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.490726 (E_RNA) where: Base-Base interactions energy: -451.682 where: short stacking energy: -210.780 Base-Backbone interact. energy: -0.862 local terms energy: -237.946482 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -55.855 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: 254 Temperature: 1.100000 Total energy: -626.343560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.343560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.323557 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -176.640 Base-Backbone interact. energy: -1.336 local terms energy: -206.338275 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -580.889935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.013941 (E_RNA) where: Base-Base interactions energy: -369.893 where: short stacking energy: -142.757 Base-Backbone interact. energy: -0.398 local terms energy: -210.722912 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -40.047 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -586.236153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.438276 (E_RNA) where: Base-Base interactions energy: -370.094 where: short stacking energy: -154.702 Base-Backbone interact. energy: 0.308 local terms energy: -216.652414 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -42.927 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: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -479.349620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.349620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.772949 (E_RNA) where: Base-Base interactions energy: -311.910 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.166 local terms energy: -167.697341 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -378.999912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.999912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.099015 (E_RNA) where: Base-Base interactions energy: -210.740 where: short stacking energy: -87.830 Base-Backbone interact. energy: 1.312 local terms energy: -169.670815 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -12.307 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: 254 Temperature: 1.350000 Total energy: -416.971697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.971697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.921496 (E_RNA) where: Base-Base interactions energy: -273.091 where: short stacking energy: -115.464 Base-Backbone interact. energy: -1.981 local terms energy: -142.849403 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -814.288584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.288584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.466715 (E_RNA) where: Base-Base interactions energy: -545.653 where: short stacking energy: -236.208 Base-Backbone interact. energy: -0.781 local terms energy: -268.033082 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -61.789 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -76.947 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -769.934240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.934240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.189163 (E_RNA) where: Base-Base interactions energy: -523.080 where: short stacking energy: -217.688 Base-Backbone interact. energy: -1.072 local terms energy: -246.036940 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -63.955 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: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -741.428139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.428139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.602156 (E_RNA) where: Base-Base interactions energy: -495.101 where: short stacking energy: -197.883 Base-Backbone interact. energy: -1.190 local terms energy: -245.310830 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -52.169 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: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -655.479671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.479671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.594325 (E_RNA) where: Base-Base interactions energy: -427.973 where: short stacking energy: -179.890 Base-Backbone interact. energy: -0.396 local terms energy: -228.225005 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -640.139638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.139638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.402784 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -179.055 Base-Backbone interact. energy: 1.649 local terms energy: -231.951912 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -45.413 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: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -617.809488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.809488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.828445 (E_RNA) where: Base-Base interactions energy: -406.996 where: short stacking energy: -180.755 Base-Backbone interact. energy: 1.115 local terms energy: -212.947313 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -578.312829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.312829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.962060 (E_RNA) where: Base-Base interactions energy: -385.541 where: short stacking energy: -165.126 Base-Backbone interact. energy: -1.401 local terms energy: -192.020634 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -464.847893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.847893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.550474 (E_RNA) where: Base-Base interactions energy: -276.194 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.370 local terms energy: -189.986471 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -383.808897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.808897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.350823 (E_RNA) where: Base-Base interactions energy: -209.697 where: short stacking energy: -115.074 Base-Backbone interact. energy: -2.086 local terms energy: -172.567925 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -399.475958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.475958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.646698 (E_RNA) where: Base-Base interactions energy: -242.190 where: short stacking energy: -111.873 Base-Backbone interact. energy: 0.922 local terms energy: -158.378608 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -31.077 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: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -795.051402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.051402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.158409 (E_RNA) where: Base-Base interactions energy: -538.520 where: short stacking energy: -228.253 Base-Backbone interact. energy: -2.147 local terms energy: -254.492199 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -68.965 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -782.503662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.503662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.795249 (E_RNA) where: Base-Base interactions energy: -537.062 where: short stacking energy: -219.085 Base-Backbone interact. energy: 0.238 local terms energy: -245.970686 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -60.422 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -732.634174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.634174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.119282 (E_RNA) where: Base-Base interactions energy: -494.087 where: short stacking energy: -204.882 Base-Backbone interact. energy: -2.361 local terms energy: -236.671132 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -56.031 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -665.862904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.862904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.460497 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -196.529 Base-Backbone interact. energy: -2.190 local terms energy: -233.843402 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -661.764502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.764502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.149200 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -180.394 Base-Backbone interact. energy: -0.177 local terms energy: -233.723668 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -48.760 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: 256 Temperature: 1.150000 Total energy: -624.776096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.776096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.966003 (E_RNA) where: Base-Base interactions energy: -417.469 where: short stacking energy: -187.367 Base-Backbone interact. energy: -0.386 local terms energy: -207.111348 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -49.556 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -557.752613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.752613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.348555 (E_RNA) where: Base-Base interactions energy: -369.447 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.457 local terms energy: -191.445106 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -471.245073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.245073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.358183 (E_RNA) where: Base-Base interactions energy: -290.455 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.834 local terms energy: -180.068663 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -411.292433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.292433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.927180 (E_RNA) where: Base-Base interactions energy: -239.409 where: short stacking energy: -105.266 Base-Backbone interact. energy: -1.324 local terms energy: -171.194598 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -352.498190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.498190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.562289 (E_RNA) where: Base-Base interactions energy: -206.267 where: short stacking energy: -96.666 Base-Backbone interact. energy: 1.308 local terms energy: -147.603337 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -805.758951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.758951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.072419 (E_RNA) where: Base-Base interactions energy: -532.796 where: short stacking energy: -240.984 Base-Backbone interact. energy: -2.341 local terms energy: -270.935184 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -73.210 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -784.305743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.305743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.469890 (E_RNA) where: Base-Base interactions energy: -532.803 where: short stacking energy: -229.157 Base-Backbone interact. energy: -0.150 local terms energy: -251.517623 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -66.200 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -741.196510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.196510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.545708 (E_RNA) where: Base-Base interactions energy: -508.949 where: short stacking energy: -201.599 Base-Backbone interact. energy: -1.576 local terms energy: -231.020511 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -55.566 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -679.055860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.055860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.966258 (E_RNA) where: Base-Base interactions energy: -474.231 where: short stacking energy: -179.653 Base-Backbone interact. energy: -1.587 local terms energy: -204.148794 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -638.814300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.814300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.952024 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -180.318 Base-Backbone interact. energy: -0.247 local terms energy: -213.208122 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -619.697800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.697800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.844933 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -178.670 Base-Backbone interact. energy: -0.784 local terms energy: -215.138594 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -50.070 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: 257 Temperature: 1.200000 Total energy: -565.038504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.038504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.455950 (E_RNA) where: Base-Base interactions energy: -374.586 where: short stacking energy: -146.263 Base-Backbone interact. energy: -1.778 local terms energy: -189.091763 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -31.833 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -472.738434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.738434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.101493 (E_RNA) where: Base-Base interactions energy: -281.966 where: short stacking energy: -125.440 Base-Backbone interact. energy: -1.835 local terms energy: -189.300632 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -427.170304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.170304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.513391 (E_RNA) where: Base-Base interactions energy: -250.395 where: short stacking energy: -111.376 Base-Backbone interact. energy: -1.233 local terms energy: -175.885115 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -24.957 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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -381.695333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.695333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.969855 (E_RNA) where: Base-Base interactions energy: -220.500 where: short stacking energy: -100.241 Base-Backbone interact. energy: -0.572 local terms energy: -160.897795 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -799.703021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.703021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.078408 (E_RNA) where: Base-Base interactions energy: -528.807 where: short stacking energy: -226.663 Base-Backbone interact. energy: -1.632 local terms energy: -269.639222 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -74.875 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -774.445750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.445750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.266646 (E_RNA) where: Base-Base interactions energy: -532.037 where: short stacking energy: -208.082 Base-Backbone interact. energy: -0.222 local terms energy: -243.006894 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -51.510 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: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -739.378296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.378296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.543388 (E_RNA) where: Base-Base interactions energy: -511.803 where: short stacking energy: -205.656 Base-Backbone interact. energy: -1.747 local terms energy: -225.992927 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -52.249 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -708.824380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.824380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.113085 (E_RNA) where: Base-Base interactions energy: -479.002 where: short stacking energy: -194.884 Base-Backbone interact. energy: -0.011 local terms energy: -230.100249 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -60.195 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: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -662.709744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.709744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.030992 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -194.955 Base-Backbone interact. energy: -1.168 local terms energy: -222.566636 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -57.229 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: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -630.292295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.292295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.703757 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -174.018 Base-Backbone interact. energy: -0.811 local terms energy: -214.460049 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -43.393 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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -570.498375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.937040 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -158.377 Base-Backbone interact. energy: -1.476 local terms energy: -195.559280 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -468.835222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.835222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.034681 (E_RNA) where: Base-Base interactions energy: -283.310 where: short stacking energy: -120.601 Base-Backbone interact. energy: -1.069 local terms energy: -184.655979 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -27.919 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -372.215696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.215696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.010243 (E_RNA) where: Base-Base interactions energy: -203.791 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.231 local terms energy: -168.988218 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -369.155788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.155788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.534300 (E_RNA) where: Base-Base interactions energy: -203.839 where: short stacking energy: -94.540 Base-Backbone interact. energy: 3.275 local terms energy: -169.970434 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -808.161745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.161745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.317986 (E_RNA) where: Base-Base interactions energy: -541.613 where: short stacking energy: -226.070 Base-Backbone interact. energy: -1.207 local terms energy: -265.498066 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -75.471 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: 259 Temperature: 0.950000 Total energy: -771.257271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.257271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.717967 (E_RNA) where: Base-Base interactions energy: -540.752 where: short stacking energy: -219.717 Base-Backbone interact. energy: -0.976 local terms energy: -229.989474 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -747.164639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.164639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.300943 (E_RNA) where: Base-Base interactions energy: -502.989 where: short stacking energy: -201.480 Base-Backbone interact. energy: -2.386 local terms energy: -241.926377 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -55.821 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: 259 Temperature: 1.050000 Total energy: -696.483122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.483122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.503284 (E_RNA) where: Base-Base interactions energy: -481.118 where: short stacking energy: -207.468 Base-Backbone interact. energy: -0.462 local terms energy: -214.923026 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -55.896 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: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -657.170558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.170558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.299739 (E_RNA) where: Base-Base interactions energy: -445.233 where: short stacking energy: -218.749 Base-Backbone interact. energy: -0.235 local terms energy: -211.831838 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -61.414 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: 259 Temperature: 1.150000 Total energy: -593.144878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.144878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481857 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -156.916 Base-Backbone interact. energy: -1.451 local terms energy: -192.794241 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -31.071 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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -549.560398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.560398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203595 (E_RNA) where: Base-Base interactions energy: -368.867 where: short stacking energy: -160.818 Base-Backbone interact. energy: 1.141 local terms energy: -182.477439 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -35.783 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: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -462.361963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.361963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.604187 (E_RNA) where: Base-Base interactions energy: -305.373 where: short stacking energy: -126.917 Base-Backbone interact. energy: -1.074 local terms energy: -156.156784 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -29.596 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: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -418.034000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.034000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.592420 (E_RNA) where: Base-Base interactions energy: -254.815 where: short stacking energy: -119.802 Base-Backbone interact. energy: -1.284 local terms energy: -162.493440 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -379.450040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.450040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.398528 (E_RNA) where: Base-Base interactions energy: -209.082 where: short stacking energy: -105.861 Base-Backbone interact. energy: -0.311 local terms energy: -171.005471 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -815.624791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.624791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.144382 (E_RNA) where: Base-Base interactions energy: -568.945 where: short stacking energy: -233.878 Base-Backbone interact. energy: 2.025 local terms energy: -249.225003 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -65.220 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -792.292535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.292535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.039847 (E_RNA) where: Base-Base interactions energy: -526.050 where: short stacking energy: -231.892 Base-Backbone interact. energy: -1.757 local terms energy: -265.233305 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -719.551389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.551389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.253082 (E_RNA) where: Base-Base interactions energy: -493.629 where: short stacking energy: -199.126 Base-Backbone interact. energy: -3.062 local terms energy: -223.561844 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -49.792 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -712.817467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.817467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.019458 (E_RNA) where: Base-Base interactions energy: -475.522 where: short stacking energy: -187.546 Base-Backbone interact. energy: 2.259 local terms energy: -239.757313 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -51.938 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: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -653.184432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.184432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.257069 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -179.964 Base-Backbone interact. energy: -2.320 local terms energy: -219.824055 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -54.319 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -571.481566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.481566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.744332 (E_RNA) where: Base-Base interactions energy: -364.436 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.501 local terms energy: -206.807862 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -41.868 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -553.054479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.953282 (E_RNA) where: Base-Base interactions energy: -360.044 where: short stacking energy: -154.843 Base-Backbone interact. energy: -1.610 local terms energy: -192.298581 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -38.130 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -472.559510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.559510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.732868 (E_RNA) where: Base-Base interactions energy: -294.777 where: short stacking energy: -113.737 Base-Backbone interact. energy: -0.929 local terms energy: -177.027628 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -28.803 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: 260 Temperature: 1.300000 Total energy: -427.759912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.759912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.084407 (E_RNA) where: Base-Base interactions energy: -269.217 where: short stacking energy: -123.236 Base-Backbone interact. energy: 1.624 local terms energy: -160.491234 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -36.676 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -325.630604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.630604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.994051 (E_RNA) where: Base-Base interactions energy: -174.560 where: short stacking energy: -83.980 Base-Backbone interact. energy: -0.944 local terms energy: -151.489978 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -814.952243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.952243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.104303 (E_RNA) where: Base-Base interactions energy: -567.493 where: short stacking energy: -221.443 Base-Backbone interact. energy: 0.121 local terms energy: -247.732992 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -62.305 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: 261 Temperature: 0.950000 Total energy: -791.133457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.133457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.792681 (E_RNA) where: Base-Base interactions energy: -533.803 where: short stacking energy: -242.409 Base-Backbone interact. energy: -1.150 local terms energy: -256.840515 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -73.594 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -709.882514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.882514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.306313 (E_RNA) where: Base-Base interactions energy: -477.563 where: short stacking energy: -198.602 Base-Backbone interact. energy: -0.575 local terms energy: -232.167563 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -686.757007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.757007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.036713 (E_RNA) where: Base-Base interactions energy: -472.889 where: short stacking energy: -190.951 Base-Backbone interact. energy: 1.568 local terms energy: -215.715780 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -642.518516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.518516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.888831 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -196.195 Base-Backbone interact. energy: 0.079 local terms energy: -212.108221 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -57.249 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -567.744215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.744215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.965469 (E_RNA) where: Base-Base interactions energy: -380.359 where: short stacking energy: -162.666 Base-Backbone interact. energy: 0.717 local terms energy: -188.324087 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -39.591 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -607.304086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.304086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.242068 (E_RNA) where: Base-Base interactions energy: -414.385 where: short stacking energy: -178.969 Base-Backbone interact. energy: 2.194 local terms energy: -196.050999 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -466.214519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.214519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.682108 (E_RNA) where: Base-Base interactions energy: -274.583 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.626 local terms energy: -191.472352 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -31.241 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: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -410.419888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.419888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.450369 (E_RNA) where: Base-Base interactions energy: -240.479 where: short stacking energy: -120.592 Base-Backbone interact. energy: -1.042 local terms energy: -169.929335 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -348.190390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.190390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.151580 (E_RNA) where: Base-Base interactions energy: -184.746 where: short stacking energy: -90.966 Base-Backbone interact. energy: -1.212 local terms energy: -164.194077 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -801.189521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.189521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.249745 (E_RNA) where: Base-Base interactions energy: -564.405 where: short stacking energy: -217.260 Base-Backbone interact. energy: -1.004 local terms energy: -235.840972 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -63.773 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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -779.971165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.971165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.489168 (E_RNA) where: Base-Base interactions energy: -530.154 where: short stacking energy: -220.950 Base-Backbone interact. energy: 0.140 local terms energy: -250.475265 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -62.848 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -709.824075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.824075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.662791 (E_RNA) where: Base-Base interactions energy: -465.426 where: short stacking energy: -186.653 Base-Backbone interact. energy: -1.342 local terms energy: -243.894935 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -680.333982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.333982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.742280 (E_RNA) where: Base-Base interactions energy: -445.815 where: short stacking energy: -176.757 Base-Backbone interact. energy: -1.373 local terms energy: -233.554815 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -652.141272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.141272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.225712 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -186.214 Base-Backbone interact. energy: -1.158 local terms energy: -214.392733 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -52.531 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -589.598402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.898636 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -165.203 Base-Backbone interact. energy: -1.155 local terms energy: -201.880543 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -37.744 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: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -593.667602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484913 (E_RNA) where: Base-Base interactions energy: -383.210 where: short stacking energy: -147.624 Base-Backbone interact. energy: -1.309 local terms energy: -209.965232 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -35.193 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: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -476.747871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.747871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.431920 (E_RNA) where: Base-Base interactions energy: -317.011 where: short stacking energy: -146.243 Base-Backbone interact. energy: 2.460 local terms energy: -162.880948 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -24.677 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: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -395.324315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.324315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.787236 (E_RNA) where: Base-Base interactions energy: -224.074 where: short stacking energy: -111.645 Base-Backbone interact. energy: -1.369 local terms energy: -170.344534 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -349.398589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.398589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.547790 (E_RNA) where: Base-Base interactions energy: -209.754 where: short stacking energy: -91.716 Base-Backbone interact. energy: 1.738 local terms energy: -141.531448 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -1.459 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: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -796.565020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.565020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.669745 (E_RNA) where: Base-Base interactions energy: -547.299 where: short stacking energy: -231.486 Base-Backbone interact. energy: -0.572 local terms energy: -248.798412 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -64.585 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: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -790.220684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.220684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.563200 (E_RNA) where: Base-Base interactions energy: -525.237 where: short stacking energy: -230.121 Base-Backbone interact. energy: -0.960 local terms energy: -264.366804 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -70.065 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -711.854351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.854351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.403013 (E_RNA) where: Base-Base interactions energy: -502.223 where: short stacking energy: -207.870 Base-Backbone interact. energy: 0.868 local terms energy: -211.047701 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -706.731713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.731713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.052247 (E_RNA) where: Base-Base interactions energy: -494.752 where: short stacking energy: -200.633 Base-Backbone interact. energy: -0.404 local terms energy: -211.896184 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -51.171 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -677.171387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.171387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.887754 (E_RNA) where: Base-Base interactions energy: -458.802 where: short stacking energy: -182.175 Base-Backbone interact. energy: -0.205 local terms energy: -218.880255 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -50.486 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: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -625.398442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.398442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.535625 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -180.776 Base-Backbone interact. energy: -0.125 local terms energy: -204.901978 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -38.977 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -571.860547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.860547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343513 (E_RNA) where: Base-Base interactions energy: -364.986 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.812 local terms energy: -206.546153 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -451.795160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.795160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.882410 (E_RNA) where: Base-Base interactions energy: -279.326 where: short stacking energy: -118.409 Base-Backbone interact. energy: -1.708 local terms energy: -171.848588 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -419.158915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.158915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.878663 (E_RNA) where: Base-Base interactions energy: -241.756 where: short stacking energy: -120.061 Base-Backbone interact. energy: 0.578 local terms energy: -178.700643 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -24.058 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -349.760191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.760191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.336837 (E_RNA) where: Base-Base interactions energy: -209.120 where: short stacking energy: -93.188 Base-Backbone interact. energy: -0.232 local terms energy: -140.984275 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -11.838 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: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -798.804220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.804220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.869227 (E_RNA) where: Base-Base interactions energy: -556.544 where: short stacking energy: -231.978 Base-Backbone interact. energy: -0.961 local terms energy: -241.364881 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -66.826 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: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -779.158799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.158799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.357862 (E_RNA) where: Base-Base interactions energy: -526.932 where: short stacking energy: -225.155 Base-Backbone interact. energy: -1.326 local terms energy: -251.099764 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -69.769 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -748.524493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.524493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.581722 (E_RNA) where: Base-Base interactions energy: -500.127 where: short stacking energy: -220.347 Base-Backbone interact. energy: -1.252 local terms energy: -247.202302 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -68.282 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -708.988866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.988866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.077729 (E_RNA) where: Base-Base interactions energy: -491.892 where: short stacking energy: -191.340 Base-Backbone interact. energy: -2.879 local terms energy: -214.306498 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -42.975 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: 264 Temperature: 1.100000 Total energy: -689.691800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.691800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.384556 (E_RNA) where: Base-Base interactions energy: -464.084 where: short stacking energy: -190.447 Base-Backbone interact. energy: -2.235 local terms energy: -224.064961 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -620.906054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.906054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.519598 (E_RNA) where: Base-Base interactions energy: -413.877 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.650 local terms energy: -206.992681 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -548.431550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.431550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715358 (E_RNA) where: Base-Base interactions energy: -350.180 where: short stacking energy: -150.755 Base-Backbone interact. energy: -1.530 local terms energy: -197.005901 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -467.372662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.372662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.764604 (E_RNA) where: Base-Base interactions energy: -301.902 where: short stacking energy: -129.025 Base-Backbone interact. energy: 1.389 local terms energy: -167.251620 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -29.895 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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -415.969424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.969424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.212662 (E_RNA) where: Base-Base interactions energy: -254.950 where: short stacking energy: -105.934 Base-Backbone interact. energy: 0.445 local terms energy: -161.707855 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -11.472 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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -361.768170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.768170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.843726 (E_RNA) where: Base-Base interactions energy: -213.921 where: short stacking energy: -97.589 Base-Backbone interact. energy: -0.768 local terms energy: -148.155249 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -796.345551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.345551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.804141 (E_RNA) where: Base-Base interactions energy: -555.170 where: short stacking energy: -237.235 Base-Backbone interact. energy: -0.743 local terms energy: -240.890658 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -65.960 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: 265 Temperature: 0.950000 Total energy: -807.564636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.564636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.624461 (E_RNA) where: Base-Base interactions energy: -545.468 where: short stacking energy: -224.204 Base-Backbone interact. energy: -1.800 local terms energy: -260.357215 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -68.568 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -736.716009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.716009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.372178 (E_RNA) where: Base-Base interactions energy: -477.509 where: short stacking energy: -211.609 Base-Backbone interact. energy: 0.260 local terms energy: -260.123184 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -67.393 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: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -709.225946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.225946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.346742 (E_RNA) where: Base-Base interactions energy: -495.314 where: short stacking energy: -199.885 Base-Backbone interact. energy: 0.079 local terms energy: -214.111923 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -700.290901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.290901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.874209 (E_RNA) where: Base-Base interactions energy: -474.559 where: short stacking energy: -177.982 Base-Backbone interact. energy: 0.115 local terms energy: -227.430117 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -622.193685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.193685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.818393 (E_RNA) where: Base-Base interactions energy: -413.518 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.171 local terms energy: -209.129312 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -562.646224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.646224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.002322 (E_RNA) where: Base-Base interactions energy: -371.011 where: short stacking energy: -165.624 Base-Backbone interact. energy: -3.080 local terms energy: -188.911103 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -41.175 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: 265 Temperature: 1.250000 Total energy: -471.543563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.543563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.917941 (E_RNA) where: Base-Base interactions energy: -286.251 where: short stacking energy: -123.620 Base-Backbone interact. energy: -1.516 local terms energy: -184.150902 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -28.478 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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -418.437193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.437193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.754149 (E_RNA) where: Base-Base interactions energy: -260.074 where: short stacking energy: -113.315 Base-Backbone interact. energy: -0.105 local terms energy: -158.575471 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -346.847677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.847677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.911393 (E_RNA) where: Base-Base interactions energy: -206.162 where: short stacking energy: -95.323 Base-Backbone interact. energy: 2.064 local terms energy: -142.812686 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -805.951517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.951517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.402077 (E_RNA) where: Base-Base interactions energy: -556.156 where: short stacking energy: -232.251 Base-Backbone interact. energy: -1.679 local terms energy: -248.566721 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -794.972650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.972650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.017212 (E_RNA) where: Base-Base interactions energy: -545.558 where: short stacking energy: -226.213 Base-Backbone interact. energy: -2.615 local terms energy: -246.844029 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -68.508 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -741.855994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.855994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.398807 (E_RNA) where: Base-Base interactions energy: -505.424 where: short stacking energy: -231.777 Base-Backbone interact. energy: -1.023 local terms energy: -235.951469 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -68.373 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -697.960199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.960199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.889575 (E_RNA) where: Base-Base interactions energy: -472.483 where: short stacking energy: -185.727 Base-Backbone interact. energy: -2.101 local terms energy: -224.306334 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -45.525 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -699.531042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.531042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.045055 (E_RNA) where: Base-Base interactions energy: -483.399 where: short stacking energy: -184.022 Base-Backbone interact. energy: -1.260 local terms energy: -215.385753 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -39.228 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: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -638.518129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.518129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.358809 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -177.346 Base-Backbone interact. energy: 0.423 local terms energy: -221.238556 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -47.625 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -572.525855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.525855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.696294 (E_RNA) where: Base-Base interactions energy: -372.228 where: short stacking energy: -174.651 Base-Backbone interact. energy: -0.487 local terms energy: -199.980565 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -40.324 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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -477.194282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.194282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.801356 (E_RNA) where: Base-Base interactions energy: -308.752 where: short stacking energy: -125.346 Base-Backbone interact. energy: -1.419 local terms energy: -167.630481 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -424.371498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.371498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.720146 (E_RNA) where: Base-Base interactions energy: -245.063 where: short stacking energy: -117.913 Base-Backbone interact. energy: 0.866 local terms energy: -180.522899 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -25.791 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: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -331.403067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.403067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.908342 (E_RNA) where: Base-Base interactions energy: -187.025 where: short stacking energy: -84.903 Base-Backbone interact. energy: -0.830 local terms energy: -144.053885 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -5.528 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: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -819.349236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.349236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.660041 (E_RNA) where: Base-Base interactions energy: -564.907 where: short stacking energy: -234.676 Base-Backbone interact. energy: 0.701 local terms energy: -255.453891 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -61.108 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -794.928386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.928386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.593432 (E_RNA) where: Base-Base interactions energy: -532.957 where: short stacking energy: -218.465 Base-Backbone interact. energy: -1.062 local terms energy: -261.574248 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -65.702 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: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -738.610532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.610532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.876614 (E_RNA) where: Base-Base interactions energy: -489.653 where: short stacking energy: -212.721 Base-Backbone interact. energy: -1.225 local terms energy: -247.998563 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -702.431606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.431606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.837795 (E_RNA) where: Base-Base interactions energy: -482.251 where: short stacking energy: -187.936 Base-Backbone interact. energy: 0.042 local terms energy: -220.628752 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -684.382953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.382953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.379816 (E_RNA) where: Base-Base interactions energy: -454.356 where: short stacking energy: -180.128 Base-Backbone interact. energy: -0.428 local terms energy: -230.595632 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -47.098 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -646.100974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.100974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.836352 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -173.968 Base-Backbone interact. energy: 3.819 local terms energy: -219.417263 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -535.687928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.687928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.993014 (E_RNA) where: Base-Base interactions energy: -341.978 where: short stacking energy: -152.893 Base-Backbone interact. energy: 0.261 local terms energy: -194.276468 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -458.480484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.480484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.871351 (E_RNA) where: Base-Base interactions energy: -290.493 where: short stacking energy: -122.318 Base-Backbone interact. energy: -0.972 local terms energy: -167.405673 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -400.938060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.938060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.143039 (E_RNA) where: Base-Base interactions energy: -242.755 where: short stacking energy: -109.729 Base-Backbone interact. energy: -0.646 local terms energy: -157.742396 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -19.023 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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -350.860097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.860097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.016044 (E_RNA) where: Base-Base interactions energy: -189.950 where: short stacking energy: -88.954 Base-Backbone interact. energy: -0.977 local terms energy: -160.088758 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -10.257 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: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -823.891324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.891324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.131018 (E_RNA) where: Base-Base interactions energy: -554.088 where: short stacking energy: -232.885 Base-Backbone interact. energy: 1.760 local terms energy: -271.802749 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -794.343681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.343681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.494846 (E_RNA) where: Base-Base interactions energy: -551.833 where: short stacking energy: -220.163 Base-Backbone interact. energy: -0.469 local terms energy: -242.192691 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -56.301 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: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -754.369208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.369208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.246052 (E_RNA) where: Base-Base interactions energy: -504.553 where: short stacking energy: -225.550 Base-Backbone interact. energy: -0.167 local terms energy: -250.525419 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -67.828 Dist. restrs. and SS energy: 0.877 (S_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: 268 Temperature: 1.050000 Total energy: -726.139948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.139948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.753514 (E_RNA) where: Base-Base interactions energy: -485.970 where: short stacking energy: -202.083 Base-Backbone interact. energy: -1.340 local terms energy: -239.443606 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -670.505662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.505662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.663971 (E_RNA) where: Base-Base interactions energy: -443.383 where: short stacking energy: -188.960 Base-Backbone interact. energy: 1.637 local terms energy: -228.917089 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -52.277 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: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -648.009514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.009514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.272176 (E_RNA) where: Base-Base interactions energy: -453.130 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.331 local terms energy: -194.810746 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -44.508 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: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -478.586636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.586636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.745931 (E_RNA) where: Base-Base interactions energy: -287.854 where: short stacking energy: -127.078 Base-Backbone interact. energy: -0.735 local terms energy: -190.156922 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -37.015 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: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -506.637674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.637674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.965123 (E_RNA) where: Base-Base interactions energy: -324.660 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.855 local terms energy: -181.450741 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -26.266 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -411.603195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.603195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.966620 (E_RNA) where: Base-Base interactions energy: -239.956 where: short stacking energy: -124.257 Base-Backbone interact. energy: 1.907 local terms energy: -173.917707 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -333.393988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.393988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.576191 (E_RNA) where: Base-Base interactions energy: -195.450 where: short stacking energy: -90.263 Base-Backbone interact. energy: 0.336 local terms energy: -138.462881 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -5.129 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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -819.408552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.408552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.575073 (E_RNA) where: Base-Base interactions energy: -560.142 where: short stacking energy: -226.786 Base-Backbone interact. energy: -0.763 local terms energy: -258.669850 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -70.882 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -795.886825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.886825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.006798 (E_RNA) where: Base-Base interactions energy: -557.028 where: short stacking energy: -221.448 Base-Backbone interact. energy: 0.683 local terms energy: -239.661920 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -62.561 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -742.593178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.593178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.642377 (E_RNA) where: Base-Base interactions energy: -507.117 where: short stacking energy: -215.780 Base-Backbone interact. energy: -1.519 local terms energy: -234.005920 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -59.566 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -706.113631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.113631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.769901 (E_RNA) where: Base-Base interactions energy: -486.047 where: short stacking energy: -195.967 Base-Backbone interact. energy: 2.088 local terms energy: -222.811052 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -48.862 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: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -655.983703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.983703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.706958 (E_RNA) where: Base-Base interactions energy: -450.459 where: short stacking energy: -198.117 Base-Backbone interact. energy: -0.547 local terms energy: -205.700850 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -625.443147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.443147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.285213 (E_RNA) where: Base-Base interactions energy: -424.238 where: short stacking energy: -161.180 Base-Backbone interact. energy: -2.328 local terms energy: -199.719430 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -535.449250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.449250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.711637 (E_RNA) where: Base-Base interactions energy: -338.438 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.633 local terms energy: -197.640748 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 1.262 (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: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -513.135326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.135326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.908206 (E_RNA) where: Base-Base interactions energy: -332.167 where: short stacking energy: -130.836 Base-Backbone interact. energy: -0.823 local terms energy: -180.918232 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -36.787 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -386.405346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.405346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.462097 (E_RNA) where: Base-Base interactions energy: -212.154 where: short stacking energy: -105.470 Base-Backbone interact. energy: -0.566 local terms energy: -173.742390 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -18.490 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -338.428927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.428927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.015584 (E_RNA) where: Base-Base interactions energy: -187.910 where: short stacking energy: -96.729 Base-Backbone interact. energy: 0.572 local terms energy: -151.677727 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -10.081 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -801.045056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.045056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.313661 (E_RNA) where: Base-Base interactions energy: -528.530 where: short stacking energy: -232.808 Base-Backbone interact. energy: -4.267 local terms energy: -268.516691 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -78.122 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: 270 Temperature: 0.950000 Total energy: -794.531580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.531580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.664390 (E_RNA) where: Base-Base interactions energy: -551.144 where: short stacking energy: -216.436 Base-Backbone interact. energy: -2.544 local terms energy: -240.976528 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -740.214001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.214001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.380558 (E_RNA) where: Base-Base interactions energy: -503.469 where: short stacking energy: -212.706 Base-Backbone interact. energy: -1.502 local terms energy: -235.408957 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -62.257 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -699.322571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.322571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.748791 (E_RNA) where: Base-Base interactions energy: -474.348 where: short stacking energy: -195.116 Base-Backbone interact. energy: -1.411 local terms energy: -223.989200 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -659.376935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.376935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.718964 (E_RNA) where: Base-Base interactions energy: -453.706 where: short stacking energy: -185.930 Base-Backbone interact. energy: 0.780 local terms energy: -206.793658 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -631.454505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.454505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.323074 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -184.383 Base-Backbone interact. energy: -0.796 local terms energy: -213.225346 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -543.939380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.939380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.330055 (E_RNA) where: Base-Base interactions energy: -370.566 where: short stacking energy: -153.850 Base-Backbone interact. energy: -1.260 local terms energy: -172.503629 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -28.341 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: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -491.321897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.321897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.968557 (E_RNA) where: Base-Base interactions energy: -324.892 where: short stacking energy: -147.131 Base-Backbone interact. energy: 1.412 local terms energy: -168.488022 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -383.270351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.270351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.580354 (E_RNA) where: Base-Base interactions energy: -232.840 where: short stacking energy: -99.370 Base-Backbone interact. energy: -1.784 local terms energy: -148.955631 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -353.531777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.531777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.640585 (E_RNA) where: Base-Base interactions energy: -207.862 where: short stacking energy: -94.285 Base-Backbone interact. energy: 0.090 local terms energy: -145.868995 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -5.140 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: 271 Temperature: 0.900000 Total energy: -815.720419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.720419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.852571 (E_RNA) where: Base-Base interactions energy: -540.500 where: short stacking energy: -236.762 Base-Backbone interact. energy: -0.560 local terms energy: -274.792269 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -76.114 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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -767.889835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.889835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.071373 (E_RNA) where: Base-Base interactions energy: -534.232 where: short stacking energy: -214.582 Base-Backbone interact. energy: 1.946 local terms energy: -236.784581 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -56.001 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -758.660636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.660636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.875233 (E_RNA) where: Base-Base interactions energy: -495.097 where: short stacking energy: -211.767 Base-Backbone interact. energy: -0.988 local terms energy: -262.790197 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -72.339 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -709.022125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.022125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.459326 (E_RNA) where: Base-Base interactions energy: -490.765 where: short stacking energy: -193.269 Base-Backbone interact. energy: -1.610 local terms energy: -217.084282 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -48.683 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -676.992036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.992036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.264496 (E_RNA) where: Base-Base interactions energy: -467.773 where: short stacking energy: -196.431 Base-Backbone interact. energy: -0.716 local terms energy: -208.775401 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -613.582551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.582551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.924353 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -167.162 Base-Backbone interact. energy: 1.477 local terms energy: -209.702908 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -559.430726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.430726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.434574 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -168.233 Base-Backbone interact. energy: 4.378 local terms energy: -190.991759 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -37.049 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -566.941677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932768 (E_RNA) where: Base-Base interactions energy: -373.069 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.965 local terms energy: -193.898431 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -362.037413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.037413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.934260 (E_RNA) where: Base-Base interactions energy: -191.254 where: short stacking energy: -107.676 Base-Backbone interact. energy: -0.049 local terms energy: -172.631087 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -12.302 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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -329.329130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.329130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.881075 (E_RNA) where: Base-Base interactions energy: -186.963 where: short stacking energy: -96.919 Base-Backbone interact. energy: 0.579 local terms energy: -145.497407 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 2.552 (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: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -815.738407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.738407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.963012 (E_RNA) where: Base-Base interactions energy: -551.131 where: short stacking energy: -229.213 Base-Backbone interact. energy: -0.932 local terms energy: -263.900519 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -71.199 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -797.384653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.384653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.562211 (E_RNA) where: Base-Base interactions energy: -536.456 where: short stacking energy: -230.324 Base-Backbone interact. energy: -2.550 local terms energy: -258.556266 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -61.041 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -758.994519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.994519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.610990 (E_RNA) where: Base-Base interactions energy: -518.540 where: short stacking energy: -220.854 Base-Backbone interact. energy: 3.186 local terms energy: -244.256433 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -723.595113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.595113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.790889 (E_RNA) where: Base-Base interactions energy: -492.108 where: short stacking energy: -182.025 Base-Backbone interact. energy: -1.477 local terms energy: -230.205931 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -644.193637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.193637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.729892 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -173.729 Base-Backbone interact. energy: 0.602 local terms energy: -212.446217 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -631.647852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.647852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.935009 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -193.969 Base-Backbone interact. energy: -0.125 local terms energy: -216.137402 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -604.002565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.002565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.271689 (E_RNA) where: Base-Base interactions energy: -416.056 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.228 local terms energy: -187.987261 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -47.175 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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -546.800047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.800047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.995188 (E_RNA) where: Base-Base interactions energy: -369.003 where: short stacking energy: -151.081 Base-Backbone interact. energy: -1.809 local terms energy: -176.182520 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -41.176 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: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -400.467506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.467506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.653926 (E_RNA) where: Base-Base interactions energy: -228.163 where: short stacking energy: -110.270 Base-Backbone interact. energy: -1.467 local terms energy: -171.023709 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -314.688219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.688219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.805152 (E_RNA) where: Base-Base interactions energy: -164.329 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.401 local terms energy: -156.074956 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -800.973501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.973501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.647467 (E_RNA) where: Base-Base interactions energy: -540.244 where: short stacking energy: -225.346 Base-Backbone interact. energy: -0.677 local terms energy: -260.726913 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -74.224 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: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -782.674061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.674061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.059514 (E_RNA) where: Base-Base interactions energy: -538.654 where: short stacking energy: -230.671 Base-Backbone interact. energy: 1.404 local terms energy: -245.810098 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -747.918930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.918930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.425747 (E_RNA) where: Base-Base interactions energy: -496.244 where: short stacking energy: -230.942 Base-Backbone interact. energy: -2.202 local terms energy: -249.978852 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -75.723 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -698.441236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.441236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.122275 (E_RNA) where: Base-Base interactions energy: -475.276 where: short stacking energy: -193.286 Base-Backbone interact. energy: -0.975 local terms energy: -222.871260 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -657.670624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.670624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.618503 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.628 local terms energy: -227.481712 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -602.697554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.697554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991153 (E_RNA) where: Base-Base interactions energy: -401.378 where: short stacking energy: -165.264 Base-Backbone interact. energy: -1.311 local terms energy: -200.302872 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -42.450 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: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -601.092963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.092963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.647663 (E_RNA) where: Base-Base interactions energy: -377.468 where: short stacking energy: -152.853 Base-Backbone interact. energy: 1.474 local terms energy: -225.653444 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -537.973759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.973759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.417886 (E_RNA) where: Base-Base interactions energy: -357.889 where: short stacking energy: -149.215 Base-Backbone interact. energy: 3.854 local terms energy: -185.382496 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -365.718805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.718805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.812911 (E_RNA) where: Base-Base interactions energy: -209.830 where: short stacking energy: -107.841 Base-Backbone interact. energy: 0.649 local terms energy: -156.631870 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -357.708659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.708659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.960843 (E_RNA) where: Base-Base interactions energy: -194.785 where: short stacking energy: -94.082 Base-Backbone interact. energy: -0.738 local terms energy: -163.437842 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -789.275084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.275084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.305118 (E_RNA) where: Base-Base interactions energy: -536.698 where: short stacking energy: -219.636 Base-Backbone interact. energy: -0.867 local terms energy: -252.740089 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -62.441 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -777.013326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.013326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.495925 (E_RNA) where: Base-Base interactions energy: -532.267 where: short stacking energy: -225.272 Base-Backbone interact. energy: -1.201 local terms energy: -244.028287 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -64.352 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -760.807160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.807160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.074863 (E_RNA) where: Base-Base interactions energy: -508.194 where: short stacking energy: -223.650 Base-Backbone interact. energy: -0.677 local terms energy: -252.204215 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -67.971 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -701.730657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.730657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.795509 (E_RNA) where: Base-Base interactions energy: -484.076 where: short stacking energy: -194.994 Base-Backbone interact. energy: 3.597 local terms energy: -221.316466 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -51.847 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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -677.554161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.554161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.968000 (E_RNA) where: Base-Base interactions energy: -446.026 where: short stacking energy: -186.917 Base-Backbone interact. energy: 1.894 local terms energy: -233.835951 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -606.899396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.899396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.120093 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.453 local terms energy: -201.858101 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -37.757 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -593.616945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.616945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.922512 (E_RNA) where: Base-Base interactions energy: -399.799 where: short stacking energy: -162.855 Base-Backbone interact. energy: -2.167 local terms energy: -191.956982 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -44.030 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: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -520.292456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.292456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.845218 (E_RNA) where: Base-Base interactions energy: -338.721 where: short stacking energy: -140.160 Base-Backbone interact. energy: 0.136 local terms energy: -182.260045 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -20.432 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -387.913165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.913165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.166227 (E_RNA) where: Base-Base interactions energy: -249.014 where: short stacking energy: -122.855 Base-Backbone interact. energy: 0.829 local terms energy: -139.981805 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -21.710 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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -360.063902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.063902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.331982 (E_RNA) where: Base-Base interactions energy: -191.195 where: short stacking energy: -91.924 Base-Backbone interact. energy: -1.057 local terms energy: -168.079906 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -10.252 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: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -795.827321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.827321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.580565 (E_RNA) where: Base-Base interactions energy: -533.462 where: short stacking energy: -210.100 Base-Backbone interact. energy: -0.728 local terms energy: -262.390159 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -65.006 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: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -796.059983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.059983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.477726 (E_RNA) where: Base-Base interactions energy: -546.542 where: short stacking energy: -238.602 Base-Backbone interact. energy: 1.129 local terms energy: -251.065155 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -763.368750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.368750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.465823 (E_RNA) where: Base-Base interactions energy: -514.778 where: short stacking energy: -227.723 Base-Backbone interact. energy: 0.649 local terms energy: -249.337488 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -68.508 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -712.176660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.176660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.887451 (E_RNA) where: Base-Base interactions energy: -493.838 where: short stacking energy: -209.571 Base-Backbone interact. energy: -1.629 local terms energy: -217.419820 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -53.608 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -651.955675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.955675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.116307 (E_RNA) where: Base-Base interactions energy: -429.134 where: short stacking energy: -191.207 Base-Backbone interact. energy: -0.386 local terms energy: -223.596395 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -609.946580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.946580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.907266 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.525 local terms energy: -215.961612 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -582.659083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.659083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.058978 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -149.835 Base-Backbone interact. energy: -2.521 local terms energy: -205.346988 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -34.174 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: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -540.419039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.419039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.542679 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -160.229 Base-Backbone interact. energy: 1.469 local terms energy: -166.696820 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -39.133 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: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -370.383126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.383126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.066685 (E_RNA) where: Base-Base interactions energy: -206.679 where: short stacking energy: -79.528 Base-Backbone interact. energy: -1.808 local terms energy: -162.578781 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -10.296 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -379.167544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.167544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.482823 (E_RNA) where: Base-Base interactions energy: -228.774 where: short stacking energy: -102.210 Base-Backbone interact. energy: 1.855 local terms energy: -152.563416 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -14.500 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: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -794.152674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.152674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.712188 (E_RNA) where: Base-Base interactions energy: -545.117 where: short stacking energy: -223.713 Base-Backbone interact. energy: 0.528 local terms energy: -250.123842 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -58.407 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -796.313037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.313037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.329119 (E_RNA) where: Base-Base interactions energy: -539.059 where: short stacking energy: -225.887 Base-Backbone interact. energy: -0.313 local terms energy: -257.956428 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -741.906166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.906166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.064853 (E_RNA) where: Base-Base interactions energy: -499.052 where: short stacking energy: -222.496 Base-Backbone interact. energy: -1.219 local terms energy: -241.793691 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -65.856 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -694.724131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.724131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.289047 (E_RNA) where: Base-Base interactions energy: -473.942 where: short stacking energy: -189.270 Base-Backbone interact. energy: -1.571 local terms energy: -219.776056 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -650.194569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.194569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.983162 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -184.536 Base-Backbone interact. energy: 1.686 local terms energy: -212.147373 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -602.668736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.668736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.451121 (E_RNA) where: Base-Base interactions energy: -404.783 where: short stacking energy: -170.298 Base-Backbone interact. energy: -1.554 local terms energy: -197.114338 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -582.802029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.802029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.513178 (E_RNA) where: Base-Base interactions energy: -377.108 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.943 local terms energy: -205.461695 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -548.233888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.233888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.343162 (E_RNA) where: Base-Base interactions energy: -365.259 where: short stacking energy: -151.878 Base-Backbone interact. energy: -1.496 local terms energy: -181.588425 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -32.593 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -377.371696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.371696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.474402 (E_RNA) where: Base-Base interactions energy: -222.768 where: short stacking energy: -101.636 Base-Backbone interact. energy: 0.116 local terms energy: -154.822378 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -21.657 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: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -372.987474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.987474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.442559 (E_RNA) where: Base-Base interactions energy: -208.239 where: short stacking energy: -95.991 Base-Backbone interact. energy: -2.800 local terms energy: -162.403479 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -21.657 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -805.185045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.185045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.724521 (E_RNA) where: Base-Base interactions energy: -552.956 where: short stacking energy: -208.706 Base-Backbone interact. energy: -1.468 local terms energy: -251.300301 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -58.211 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -800.335199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.335199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.468567 (E_RNA) where: Base-Base interactions energy: -548.219 where: short stacking energy: -216.650 Base-Backbone interact. energy: -0.562 local terms energy: -251.687055 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -62.423 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -760.243621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.243621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.158646 (E_RNA) where: Base-Base interactions energy: -499.839 where: short stacking energy: -206.619 Base-Backbone interact. energy: -1.122 local terms energy: -260.197824 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -69.986 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: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -729.584516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.584516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.064771 (E_RNA) where: Base-Base interactions energy: -503.862 where: short stacking energy: -218.661 Base-Backbone interact. energy: -2.030 local terms energy: -224.173037 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -63.595 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -659.992295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.992295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.641089 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -187.423 Base-Backbone interact. energy: -0.419 local terms energy: -227.634804 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -590.995275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.995275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874960 (E_RNA) where: Base-Base interactions energy: -392.668 where: short stacking energy: -159.034 Base-Backbone interact. energy: -1.363 local terms energy: -197.844564 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -586.051137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.051137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767420 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.983 local terms energy: -203.464745 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -523.561220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.561220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.142814 (E_RNA) where: Base-Base interactions energy: -344.737 where: short stacking energy: -134.823 Base-Backbone interact. energy: 0.357 local terms energy: -179.762473 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -25.860 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: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -383.729957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.729957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.000847 (E_RNA) where: Base-Base interactions energy: -222.894 where: short stacking energy: -87.427 Base-Backbone interact. energy: -0.549 local terms energy: -160.558137 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -12.222 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -365.403220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.403220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.073865 (E_RNA) where: Base-Base interactions energy: -199.470 where: short stacking energy: -92.895 Base-Backbone interact. energy: -1.493 local terms energy: -165.110025 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -16.404 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -789.536191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.536191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.640440 (E_RNA) where: Base-Base interactions energy: -547.625 where: short stacking energy: -225.659 Base-Backbone interact. energy: -1.432 local terms energy: -240.582927 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -58.334 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: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -789.722245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.722245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.904892 (E_RNA) where: Base-Base interactions energy: -539.606 where: short stacking energy: -213.653 Base-Backbone interact. energy: 0.100 local terms energy: -250.399642 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -60.530 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: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -753.685236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.685236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.026226 (E_RNA) where: Base-Base interactions energy: -511.779 where: short stacking energy: -228.488 Base-Backbone interact. energy: -0.757 local terms energy: -241.489519 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -70.136 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -716.840567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.840567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.886738 (E_RNA) where: Base-Base interactions energy: -487.492 where: short stacking energy: -200.966 Base-Backbone interact. energy: -1.323 local terms energy: -228.071924 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -58.911 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: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -651.342338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.342338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.262739 (E_RNA) where: Base-Base interactions energy: -444.753 where: short stacking energy: -193.337 Base-Backbone interact. energy: 3.010 local terms energy: -210.519094 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -604.900208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.240436 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -153.782 Base-Backbone interact. energy: -1.576 local terms energy: -202.259571 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -35.729 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: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -581.512567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837683 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -149.069 Base-Backbone interact. energy: -1.171 local terms energy: -197.738896 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -530.323619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.323619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.967877 (E_RNA) where: Base-Base interactions energy: -365.122 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.699 local terms energy: -165.147024 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -33.761 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: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -368.507871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.507871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.502119 (E_RNA) where: Base-Base interactions energy: -217.498 where: short stacking energy: -112.528 Base-Backbone interact. energy: -1.673 local terms energy: -150.331242 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -365.270070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.270070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.728545 (E_RNA) where: Base-Base interactions energy: -225.982 where: short stacking energy: -100.410 Base-Backbone interact. energy: 3.762 local terms energy: -143.507654 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -10.821 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -799.602497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.602497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.267305 (E_RNA) where: Base-Base interactions energy: -557.782 where: short stacking energy: -232.880 Base-Backbone interact. energy: -1.152 local terms energy: -241.332421 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -777.925325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.925325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.282271 (E_RNA) where: Base-Base interactions energy: -519.486 where: short stacking energy: -227.487 Base-Backbone interact. energy: 2.335 local terms energy: -261.131942 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -70.966 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: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -761.018166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.018166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.878012 (E_RNA) where: Base-Base interactions energy: -517.028 where: short stacking energy: -210.149 Base-Backbone interact. energy: -0.492 local terms energy: -244.358106 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -727.586809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.586809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.660990 (E_RNA) where: Base-Base interactions energy: -489.413 where: short stacking energy: -194.784 Base-Backbone interact. energy: -1.775 local terms energy: -237.473461 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -670.105030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.105030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.451470 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -192.420 Base-Backbone interact. energy: 4.624 local terms energy: -237.739537 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -52.096 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: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -633.370695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.370695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.503646 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -158.247 Base-Backbone interact. energy: -3.174 local terms energy: -210.737277 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -36.386 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: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -598.637795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.637795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.837373 (E_RNA) where: Base-Base interactions energy: -395.714 where: short stacking energy: -158.741 Base-Backbone interact. energy: 0.105 local terms energy: -203.228074 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -523.508462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.508462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.231912 (E_RNA) where: Base-Base interactions energy: -336.838 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.947 local terms energy: -188.446152 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -338.887486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.887486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.993744 (E_RNA) where: Base-Base interactions energy: -171.395 where: short stacking energy: -82.605 Base-Backbone interact. energy: 1.653 local terms energy: -172.251614 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 3.106 (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: 279 Temperature: 1.350000 Total energy: -332.664689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.664689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.682953 (E_RNA) where: Base-Base interactions energy: -178.247 where: short stacking energy: -82.942 Base-Backbone interact. energy: 0.405 local terms energy: -155.841065 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -796.999315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.999315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.109641 (E_RNA) where: Base-Base interactions energy: -537.760 where: short stacking energy: -250.179 Base-Backbone interact. energy: -0.508 local terms energy: -258.840855 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -75.290 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: 280 Temperature: 0.950000 Total energy: -791.942931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.942931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.902011 (E_RNA) where: Base-Base interactions energy: -546.994 where: short stacking energy: -222.152 Base-Backbone interact. energy: 1.684 local terms energy: -247.592652 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -60.637 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -782.628261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.628261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.188618 (E_RNA) where: Base-Base interactions energy: -537.753 where: short stacking energy: -227.111 Base-Backbone interact. energy: -0.331 local terms energy: -245.104275 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -723.204936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.204936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.240329 (E_RNA) where: Base-Base interactions energy: -486.024 where: short stacking energy: -196.953 Base-Backbone interact. energy: -0.327 local terms energy: -236.889842 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -54.886 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: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -683.782808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.782808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.411190 (E_RNA) where: Base-Base interactions energy: -465.426 where: short stacking energy: -195.489 Base-Backbone interact. energy: 0.732 local terms energy: -219.717605 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -619.164231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.164231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.175720 (E_RNA) where: Base-Base interactions energy: -414.319 where: short stacking energy: -177.114 Base-Backbone interact. energy: 0.857 local terms energy: -205.713590 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -39.958 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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -620.728432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.728432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.124730 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -163.359 Base-Backbone interact. energy: -1.340 local terms energy: -210.749796 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -44.580 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: 280 Temperature: 1.250000 Total energy: -527.807293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.807293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.859277 (E_RNA) where: Base-Base interactions energy: -330.619 where: short stacking energy: -149.560 Base-Backbone interact. energy: -1.053 local terms energy: -202.187221 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -369.293929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.293929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.961166 (E_RNA) where: Base-Base interactions energy: -219.913 where: short stacking energy: -105.402 Base-Backbone interact. energy: 0.382 local terms energy: -150.430886 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -347.431128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.431128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.791382 (E_RNA) where: Base-Base interactions energy: -198.833 where: short stacking energy: -101.664 Base-Backbone interact. energy: 0.105 local terms energy: -149.063714 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -24.320 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: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -798.718381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.718381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.877331 (E_RNA) where: Base-Base interactions energy: -532.727 where: short stacking energy: -242.314 Base-Backbone interact. energy: -0.649 local terms energy: -265.500865 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -76.646 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: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -798.868541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.868541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.200686 (E_RNA) where: Base-Base interactions energy: -536.524 where: short stacking energy: -224.860 Base-Backbone interact. energy: -3.869 local terms energy: -258.807634 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -773.948869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.948869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.502762 (E_RNA) where: Base-Base interactions energy: -535.824 where: short stacking energy: -218.305 Base-Backbone interact. energy: 0.201 local terms energy: -238.879554 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -63.400 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: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -714.605084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.605084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.810627 (E_RNA) where: Base-Base interactions energy: -481.270 where: short stacking energy: -202.164 Base-Backbone interact. energy: -0.778 local terms energy: -232.762852 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -52.731 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: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -701.350890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.350890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.647671 (E_RNA) where: Base-Base interactions energy: -471.059 where: short stacking energy: -199.005 Base-Backbone interact. energy: -1.649 local terms energy: -229.940069 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -620.226965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.226965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.317514 (E_RNA) where: Base-Base interactions energy: -404.111 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.617 local terms energy: -215.589994 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -43.442 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: 281 Temperature: 1.200000 Total energy: -607.034782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.034782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.828977 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -157.026 Base-Backbone interact. energy: 0.737 local terms energy: -198.501044 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -536.423982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.819379 (E_RNA) where: Base-Base interactions energy: -343.782 where: short stacking energy: -143.841 Base-Backbone interact. energy: -0.920 local terms energy: -192.116940 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -380.628557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.628557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.911162 (E_RNA) where: Base-Base interactions energy: -215.343 where: short stacking energy: -104.580 Base-Backbone interact. energy: 0.642 local terms energy: -166.210637 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -13.301 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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -396.560338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.560338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.021520 (E_RNA) where: Base-Base interactions energy: -234.517 where: short stacking energy: -103.837 Base-Backbone interact. energy: -1.088 local terms energy: -161.416434 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -16.098 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: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -798.826741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.826741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.973113 (E_RNA) where: Base-Base interactions energy: -539.554 where: short stacking energy: -241.932 Base-Backbone interact. energy: -0.161 local terms energy: -259.257983 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -72.572 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: 282 Temperature: 0.950000 Total energy: -789.644550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.644550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.387978 (E_RNA) where: Base-Base interactions energy: -536.447 where: short stacking energy: -230.580 Base-Backbone interact. energy: -2.476 local terms energy: -251.465040 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -757.007808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.007808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.331323 (E_RNA) where: Base-Base interactions energy: -531.331 where: short stacking energy: -216.569 Base-Backbone interact. energy: -1.287 local terms energy: -224.712844 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -59.365 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: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -717.631059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.631059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.600779 (E_RNA) where: Base-Base interactions energy: -500.205 where: short stacking energy: -202.438 Base-Backbone interact. energy: 0.860 local terms energy: -219.256097 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -680.961227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.961227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.234612 (E_RNA) where: Base-Base interactions energy: -473.954 where: short stacking energy: -181.159 Base-Backbone interact. energy: -1.921 local terms energy: -205.359364 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -59.274 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -595.933002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.130321 (E_RNA) where: Base-Base interactions energy: -397.477 where: short stacking energy: -180.830 Base-Backbone interact. energy: -0.619 local terms energy: -198.034804 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -43.893 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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -624.960919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.960919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.128533 (E_RNA) where: Base-Base interactions energy: -423.506 where: short stacking energy: -174.789 Base-Backbone interact. energy: 2.633 local terms energy: -204.255900 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -45.731 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: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -506.305528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.305528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.945717 (E_RNA) where: Base-Base interactions energy: -329.726 where: short stacking energy: -136.392 Base-Backbone interact. energy: 0.356 local terms energy: -178.575892 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -410.700100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.700100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.799620 (E_RNA) where: Base-Base interactions energy: -242.649 where: short stacking energy: -120.693 Base-Backbone interact. energy: -1.684 local terms energy: -167.467262 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -370.822629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.822629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.941586 (E_RNA) where: Base-Base interactions energy: -218.355 where: short stacking energy: -101.587 Base-Backbone interact. energy: -0.226 local terms energy: -152.360169 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -6.857 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: 283 Temperature: 0.900000 Total energy: -785.233292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.233292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.233292 (E_RNA) where: Base-Base interactions energy: -531.424 where: short stacking energy: -244.687 Base-Backbone interact. energy: -1.379 local terms energy: -252.430516 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -74.306 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: 283 Temperature: 0.950000 Total energy: -770.148854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.148854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.246407 (E_RNA) where: Base-Base interactions energy: -523.671 where: short stacking energy: -212.083 Base-Backbone interact. energy: -0.311 local terms energy: -246.264417 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -752.048357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.048357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.698936 (E_RNA) where: Base-Base interactions energy: -521.977 where: short stacking energy: -201.455 Base-Backbone interact. energy: 2.064 local terms energy: -232.786051 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -728.163427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.163427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.406424 (E_RNA) where: Base-Base interactions energy: -495.055 where: short stacking energy: -207.415 Base-Backbone interact. energy: 2.662 local terms energy: -236.013705 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -55.074 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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -683.607662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.607662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.359477 (E_RNA) where: Base-Base interactions energy: -472.442 where: short stacking energy: -196.763 Base-Backbone interact. energy: -0.852 local terms energy: -211.065985 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -55.682 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -598.394170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.394170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238557 (E_RNA) where: Base-Base interactions energy: -396.572 where: short stacking energy: -147.402 Base-Backbone interact. energy: -2.197 local terms energy: -200.469773 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -27.847 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: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -604.229320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.229320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.720432 (E_RNA) where: Base-Base interactions energy: -414.965 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.279 local terms energy: -189.476847 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -529.506739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.506739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.900758 (E_RNA) where: Base-Base interactions energy: -331.959 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.753 local terms energy: -197.189273 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -355.737598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.737598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.971587 (E_RNA) where: Base-Base interactions energy: -214.082 where: short stacking energy: -99.788 Base-Backbone interact. energy: 1.337 local terms energy: -143.226314 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -11.770 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: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -386.071342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.071342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.345906 (E_RNA) where: Base-Base interactions energy: -226.502 where: short stacking energy: -109.776 Base-Backbone interact. energy: -0.004 local terms energy: -159.839849 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -798.589241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.589241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.469154 (E_RNA) where: Base-Base interactions energy: -545.621 where: short stacking energy: -228.194 Base-Backbone interact. energy: -0.577 local terms energy: -253.271080 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -72.355 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -774.972324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.972324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.084834 (E_RNA) where: Base-Base interactions energy: -515.256 where: short stacking energy: -224.349 Base-Backbone interact. energy: -0.771 local terms energy: -259.058080 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -73.800 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -748.586088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.586088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.961328 (E_RNA) where: Base-Base interactions energy: -522.087 where: short stacking energy: -217.036 Base-Backbone interact. energy: 0.567 local terms energy: -227.442003 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -55.150 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -745.162531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.162531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.718680 (E_RNA) where: Base-Base interactions energy: -499.332 where: short stacking energy: -220.731 Base-Backbone interact. energy: -1.097 local terms energy: -245.289532 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -61.074 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -638.260020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.260020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.341875 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -176.636 Base-Backbone interact. energy: -0.370 local terms energy: -208.874368 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -687.907440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.907440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.540820 (E_RNA) where: Base-Base interactions energy: -471.153 where: short stacking energy: -189.872 Base-Backbone interact. energy: -0.472 local terms energy: -216.915991 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -52.483 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: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -524.653674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.653674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.578495 (E_RNA) where: Base-Base interactions energy: -344.001 where: short stacking energy: -156.467 Base-Backbone interact. energy: 0.840 local terms energy: -182.417149 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -585.459331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.459331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780922 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -147.753 Base-Backbone interact. energy: -1.026 local terms energy: -186.150837 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -356.435422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.435422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.826202 (E_RNA) where: Base-Base interactions energy: -198.750 where: short stacking energy: -96.580 Base-Backbone interact. energy: 1.409 local terms energy: -159.484648 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -4.518 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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -312.642445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.642445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.389994 (E_RNA) where: Base-Base interactions energy: -156.004 where: short stacking energy: -78.416 Base-Backbone interact. energy: 0.160 local terms energy: -160.545932 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -797.569660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.569660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.108158 (E_RNA) where: Base-Base interactions energy: -523.815 where: short stacking energy: -244.565 Base-Backbone interact. energy: -1.256 local terms energy: -273.037395 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -72.288 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -769.385950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.385950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.496075 (E_RNA) where: Base-Base interactions energy: -514.041 where: short stacking energy: -232.245 Base-Backbone interact. energy: -2.089 local terms energy: -253.366042 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -67.322 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: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -754.534686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.534686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.681424 (E_RNA) where: Base-Base interactions energy: -529.269 where: short stacking energy: -214.026 Base-Backbone interact. energy: 5.715 local terms energy: -231.126785 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -60.282 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: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -718.858590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.858590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.291950 (E_RNA) where: Base-Base interactions energy: -489.621 where: short stacking energy: -202.656 Base-Backbone interact. energy: 2.173 local terms energy: -231.843921 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -53.573 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: 285 Temperature: 1.100000 Total energy: -624.759690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.759690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.303777 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -174.868 Base-Backbone interact. energy: 3.155 local terms energy: -198.795009 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -667.393705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.393705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.877874 (E_RNA) where: Base-Base interactions energy: -451.316 where: short stacking energy: -169.937 Base-Backbone interact. energy: 0.770 local terms energy: -217.331355 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -523.944836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.944836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.084427 (E_RNA) where: Base-Base interactions energy: -347.887 where: short stacking energy: -137.539 Base-Backbone interact. energy: -1.292 local terms energy: -174.906168 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -22.093 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -583.168145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.168145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987248 (E_RNA) where: Base-Base interactions energy: -385.575 where: short stacking energy: -163.944 Base-Backbone interact. energy: 2.013 local terms energy: -201.424954 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -395.548267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.548267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.617125 (E_RNA) where: Base-Base interactions energy: -251.112 where: short stacking energy: -110.158 Base-Backbone interact. energy: 0.029 local terms energy: -147.534833 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -13.975 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -322.343174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.343174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.441259 (E_RNA) where: Base-Base interactions energy: -174.413 where: short stacking energy: -75.483 Base-Backbone interact. energy: 2.425 local terms energy: -151.453066 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -3.197 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -780.726769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.726769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.890692 (E_RNA) where: Base-Base interactions energy: -515.370 where: short stacking energy: -246.506 Base-Backbone interact. energy: -1.112 local terms energy: -264.408103 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -75.890 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: 286 Temperature: 0.950000 Total energy: -768.424753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.424753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.782554 (E_RNA) where: Base-Base interactions energy: -521.998 where: short stacking energy: -224.630 Base-Backbone interact. energy: -0.288 local terms energy: -246.496538 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -66.794 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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -765.647717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.647717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.866077 (E_RNA) where: Base-Base interactions energy: -532.025 where: short stacking energy: -222.177 Base-Backbone interact. energy: -1.021 local terms energy: -232.819292 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -62.931 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: 286 Temperature: 1.050000 Total energy: -716.252318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.252318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.532159 (E_RNA) where: Base-Base interactions energy: -497.302 where: short stacking energy: -194.572 Base-Backbone interact. energy: 5.567 local terms energy: -224.797566 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -708.788675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.788675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.960232 (E_RNA) where: Base-Base interactions energy: -499.684 where: short stacking energy: -187.859 Base-Backbone interact. energy: -2.132 local terms energy: -207.144420 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -48.464 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: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -613.911362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.911362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.366123 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -172.203 Base-Backbone interact. energy: -2.157 local terms energy: -207.493970 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -546.687963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.687963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.154977 (E_RNA) where: Base-Base interactions energy: -341.941 where: short stacking energy: -137.995 Base-Backbone interact. energy: -3.259 local terms energy: -201.954032 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -39.121 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -497.897689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.897689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.264784 (E_RNA) where: Base-Base interactions energy: -315.180 where: short stacking energy: -154.449 Base-Backbone interact. energy: 1.266 local terms energy: -184.351264 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -431.189648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.189648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.681745 (E_RNA) where: Base-Base interactions energy: -257.168 where: short stacking energy: -126.252 Base-Backbone interact. energy: -1.339 local terms energy: -175.174790 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -390.016040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.016040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.208459 (E_RNA) where: Base-Base interactions energy: -226.482 where: short stacking energy: -102.385 Base-Backbone interact. energy: -0.574 local terms energy: -164.152170 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -786.668245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.668245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.788908 (E_RNA) where: Base-Base interactions energy: -530.173 where: short stacking energy: -248.514 Base-Backbone interact. energy: -0.655 local terms energy: -255.961192 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -74.276 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: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -777.756244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.756244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.369684 (E_RNA) where: Base-Base interactions energy: -529.855 where: short stacking energy: -227.314 Base-Backbone interact. energy: 0.468 local terms energy: -248.982804 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -751.444481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.444481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.703595 (E_RNA) where: Base-Base interactions energy: -521.524 where: short stacking energy: -244.154 Base-Backbone interact. energy: -1.118 local terms energy: -229.061802 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -67.261 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -708.812944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.812944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.058561 (E_RNA) where: Base-Base interactions energy: -483.437 where: short stacking energy: -191.803 Base-Backbone interact. energy: -0.477 local terms energy: -225.144281 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -46.128 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: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -689.989834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.989834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.154280 (E_RNA) where: Base-Base interactions energy: -481.180 where: short stacking energy: -201.218 Base-Backbone interact. energy: -0.928 local terms energy: -208.045678 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -54.791 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: 287 Temperature: 1.150000 Total energy: -545.035299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.035299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.493728 (E_RNA) where: Base-Base interactions energy: -358.658 where: short stacking energy: -146.873 Base-Backbone interact. energy: -1.474 local terms energy: -186.361626 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -599.587929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.587929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.995858 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -169.573 Base-Backbone interact. energy: -1.473 local terms energy: -206.591467 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -46.628 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -485.103593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.103593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.661145 (E_RNA) where: Base-Base interactions energy: -308.908 where: short stacking energy: -124.810 Base-Backbone interact. energy: -1.033 local terms energy: -175.720394 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -426.916132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.916132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.971479 (E_RNA) where: Base-Base interactions energy: -255.729 where: short stacking energy: -121.238 Base-Backbone interact. energy: 1.488 local terms energy: -173.730210 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -425.419750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.419750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.816341 (E_RNA) where: Base-Base interactions energy: -261.147 where: short stacking energy: -114.359 Base-Backbone interact. energy: -1.087 local terms energy: -163.581918 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -24.530 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: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -790.369379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.369379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.361359 (E_RNA) where: Base-Base interactions energy: -553.551 where: short stacking energy: -221.818 Base-Backbone interact. energy: 1.244 local terms energy: -239.054610 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -772.435445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.435445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.760586 (E_RNA) where: Base-Base interactions energy: -517.630 where: short stacking energy: -246.587 Base-Backbone interact. energy: 0.162 local terms energy: -255.293119 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -74.935 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: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -750.797172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.797172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.312537 (E_RNA) where: Base-Base interactions energy: -508.126 where: short stacking energy: -223.952 Base-Backbone interact. energy: -0.960 local terms energy: -242.226457 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -66.483 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -705.445702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.445702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.858970 (E_RNA) where: Base-Base interactions energy: -481.803 where: short stacking energy: -193.349 Base-Backbone interact. energy: -0.553 local terms energy: -223.503139 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -699.258012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.258012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.339659 (E_RNA) where: Base-Base interactions energy: -467.882 where: short stacking energy: -202.568 Base-Backbone interact. energy: -0.272 local terms energy: -231.185318 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -517.322129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.322129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.034614 (E_RNA) where: Base-Base interactions energy: -320.560 where: short stacking energy: -139.557 Base-Backbone interact. energy: -0.557 local terms energy: -196.917315 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -33.252 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: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -618.552391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.552391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.656733 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -168.320 Base-Backbone interact. energy: -4.270 local terms energy: -207.117118 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -48.453 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -470.042755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.042755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.537271 (E_RNA) where: Base-Base interactions energy: -291.059 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.807 local terms energy: -178.671993 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -30.086 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: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -452.471162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.471162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.765008 (E_RNA) where: Base-Base interactions energy: -275.364 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.699 local terms energy: -176.701493 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -401.138166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.138166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.443685 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -101.133 Base-Backbone interact. energy: 0.052 local terms energy: -175.632528 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -802.361041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.361041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.758011 (E_RNA) where: Base-Base interactions energy: -563.963 where: short stacking energy: -232.834 Base-Backbone interact. energy: -1.107 local terms energy: -237.688099 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -780.302538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.302538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.442387 (E_RNA) where: Base-Base interactions energy: -525.034 where: short stacking energy: -248.812 Base-Backbone interact. energy: -0.602 local terms energy: -254.806634 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -79.332 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -760.948499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.948499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.342291 (E_RNA) where: Base-Base interactions energy: -507.299 where: short stacking energy: -225.467 Base-Backbone interact. energy: -0.924 local terms energy: -253.119068 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -74.089 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: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -731.257449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.257449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.424773 (E_RNA) where: Base-Base interactions energy: -491.119 where: short stacking energy: -201.791 Base-Backbone interact. energy: -0.075 local terms energy: -240.231084 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -698.859986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.859986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.300220 (E_RNA) where: Base-Base interactions energy: -474.400 where: short stacking energy: -193.908 Base-Backbone interact. energy: -0.624 local terms energy: -224.276465 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -616.249928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.249928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.497780 (E_RNA) where: Base-Base interactions energy: -399.145 where: short stacking energy: -157.881 Base-Backbone interact. energy: 0.103 local terms energy: -217.455258 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -500.922384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.922384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.454555 (E_RNA) where: Base-Base interactions energy: -310.447 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.179 local terms energy: -190.829457 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -453.560834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.560834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.656534 (E_RNA) where: Base-Base interactions energy: -273.360 where: short stacking energy: -125.931 Base-Backbone interact. energy: -1.683 local terms energy: -178.613829 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -27.918 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: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -419.079181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.079181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.390962 (E_RNA) where: Base-Base interactions energy: -226.239 where: short stacking energy: -99.924 Base-Backbone interact. energy: 3.979 local terms energy: -197.131459 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -26.238 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: 289 Temperature: 1.350000 Total energy: -433.967003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.967003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.304420 (E_RNA) where: Base-Base interactions energy: -261.356 where: short stacking energy: -119.407 Base-Backbone interact. energy: 0.833 local terms energy: -173.781053 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -28.099 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: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -813.126761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.126761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.187760 (E_RNA) where: Base-Base interactions energy: -542.547 where: short stacking energy: -252.181 Base-Backbone interact. energy: -0.960 local terms energy: -269.680910 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -81.253 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: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -786.748858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.748858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.631469 (E_RNA) where: Base-Base interactions energy: -532.646 where: short stacking energy: -221.354 Base-Backbone interact. energy: -1.332 local terms energy: -253.652954 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -67.664 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -728.479352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.479352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.126930 (E_RNA) where: Base-Base interactions energy: -488.944 where: short stacking energy: -200.729 Base-Backbone interact. energy: -1.549 local terms energy: -238.634317 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -45.201 tors. eta vs tors. theta energy: -51.835 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: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -730.365582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.365582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.762746 (E_RNA) where: Base-Base interactions energy: -490.253 where: short stacking energy: -209.206 Base-Backbone interact. energy: -0.113 local terms energy: -240.397578 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -64.190 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -697.295474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.295474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.629107 (E_RNA) where: Base-Base interactions energy: -497.255 where: short stacking energy: -202.954 Base-Backbone interact. energy: 0.572 local terms energy: -200.946304 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -623.437027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.437027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.287111 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.873 local terms energy: -213.058288 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -478.938627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.938627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.438051 (E_RNA) where: Base-Base interactions energy: -298.557 where: short stacking energy: -144.380 Base-Backbone interact. energy: -1.355 local terms energy: -179.525805 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -23.049 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: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -483.558886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.558886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.286408 (E_RNA) where: Base-Base interactions energy: -288.826 where: short stacking energy: -129.334 Base-Backbone interact. energy: 2.176 local terms energy: -197.636745 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -425.687830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.687830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.543319 (E_RNA) where: Base-Base interactions energy: -250.835 where: short stacking energy: -117.894 Base-Backbone interact. energy: 0.103 local terms energy: -175.811403 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -378.725892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.725892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.754283 (E_RNA) where: Base-Base interactions energy: -215.675 where: short stacking energy: -109.984 Base-Backbone interact. energy: 2.651 local terms energy: -166.730590 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -805.394132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.394132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.470065 (E_RNA) where: Base-Base interactions energy: -540.777 where: short stacking energy: -234.470 Base-Backbone interact. energy: -1.253 local terms energy: -263.439487 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -74.321 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: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -785.271409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.271409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.029857 (E_RNA) where: Base-Base interactions energy: -538.168 where: short stacking energy: -215.058 Base-Backbone interact. energy: -0.385 local terms energy: -247.476328 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -57.478 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -727.417998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.417998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.011645 (E_RNA) where: Base-Base interactions energy: -494.529 where: short stacking energy: -203.927 Base-Backbone interact. energy: -0.548 local terms energy: -232.934398 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -59.746 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -726.938350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.938350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.156063 (E_RNA) where: Base-Base interactions energy: -497.784 where: short stacking energy: -207.596 Base-Backbone interact. energy: -0.729 local terms energy: -228.643556 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -711.655825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.655825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.056855 (E_RNA) where: Base-Base interactions energy: -482.802 where: short stacking energy: -209.952 Base-Backbone interact. energy: -0.625 local terms energy: -228.629783 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -60.026 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -648.718068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.718068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.831345 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -173.387 Base-Backbone interact. energy: -1.297 local terms energy: -210.642840 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -476.219249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.219249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.332121 (E_RNA) where: Base-Base interactions energy: -284.318 where: short stacking energy: -137.389 Base-Backbone interact. energy: 0.305 local terms energy: -192.318828 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -34.366 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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -438.726844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.726844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.863155 (E_RNA) where: Base-Base interactions energy: -250.000 where: short stacking energy: -121.637 Base-Backbone interact. energy: -0.422 local terms energy: -189.442074 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -456.580792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.580792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.079348 (E_RNA) where: Base-Base interactions energy: -292.626 where: short stacking energy: -120.047 Base-Backbone interact. energy: 2.179 local terms energy: -167.632154 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -338.839639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.839639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.781797 (E_RNA) where: Base-Base interactions energy: -196.561 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.370 local terms energy: -142.850894 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -13.897 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -802.566953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.566953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.646257 (E_RNA) where: Base-Base interactions energy: -551.421 where: short stacking energy: -222.825 Base-Backbone interact. energy: -0.304 local terms energy: -250.921143 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -61.101 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -781.947311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.947311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.348687 (E_RNA) where: Base-Base interactions energy: -520.070 where: short stacking energy: -233.577 Base-Backbone interact. energy: 5.268 local terms energy: -267.546469 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -75.495 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -736.023654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.023654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.382588 (E_RNA) where: Base-Base interactions energy: -504.448 where: short stacking energy: -209.687 Base-Backbone interact. energy: 1.332 local terms energy: -233.266551 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -56.075 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -709.624176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.624176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.384080 (E_RNA) where: Base-Base interactions energy: -497.694 where: short stacking energy: -190.841 Base-Backbone interact. energy: -1.118 local terms energy: -211.571566 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -48.985 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: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -724.497502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.497502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.560512 (E_RNA) where: Base-Base interactions energy: -501.758 where: short stacking energy: -211.499 Base-Backbone interact. energy: -0.379 local terms energy: -222.423745 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -64.666 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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -600.117823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.117823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985066 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -162.018 Base-Backbone interact. energy: -1.357 local terms energy: -177.203116 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -34.573 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: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -469.037077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.037077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.673197 (E_RNA) where: Base-Base interactions energy: -291.915 where: short stacking energy: -146.383 Base-Backbone interact. energy: -0.337 local terms energy: -177.420628 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -445.867571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.867571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.220834 (E_RNA) where: Base-Base interactions energy: -265.579 where: short stacking energy: -117.172 Base-Backbone interact. energy: -1.552 local terms energy: -179.090019 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -374.827524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.827524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.152321 (E_RNA) where: Base-Base interactions energy: -208.735 where: short stacking energy: -107.263 Base-Backbone interact. energy: 2.733 local terms energy: -171.149844 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 2.325 (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: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -469.635824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.635824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.582022 (E_RNA) where: Base-Base interactions energy: -302.317 where: short stacking energy: -112.619 Base-Backbone interact. energy: 0.085 local terms energy: -168.350630 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -796.904024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.904024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.312567 (E_RNA) where: Base-Base interactions energy: -549.961 where: short stacking energy: -230.189 Base-Backbone interact. energy: 0.012 local terms energy: -247.363553 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -775.252619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.252619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.588370 (E_RNA) where: Base-Base interactions energy: -503.801 where: short stacking energy: -227.249 Base-Backbone interact. energy: -2.169 local terms energy: -269.618700 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -73.593 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -738.327942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.327942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.628791 (E_RNA) where: Base-Base interactions energy: -499.992 where: short stacking energy: -208.718 Base-Backbone interact. energy: -1.175 local terms energy: -237.461879 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -58.445 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -715.064095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.064095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.178534 (E_RNA) where: Base-Base interactions energy: -472.289 where: short stacking energy: -208.038 Base-Backbone interact. energy: -0.608 local terms energy: -242.281820 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -67.115 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: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -702.838847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.838847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.210491 (E_RNA) where: Base-Base interactions energy: -480.060 where: short stacking energy: -188.617 Base-Backbone interact. energy: -0.044 local terms energy: -223.106624 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -46.862 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -631.014860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.014860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.043734 (E_RNA) where: Base-Base interactions energy: -420.770 where: short stacking energy: -169.514 Base-Backbone interact. energy: -2.236 local terms energy: -208.038000 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -41.685 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -469.492073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.492073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.684700 (E_RNA) where: Base-Base interactions energy: -290.887 where: short stacking energy: -138.676 Base-Backbone interact. energy: -1.032 local terms energy: -177.765925 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -36.012 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -434.797886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.797886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.604341 (E_RNA) where: Base-Base interactions energy: -277.062 where: short stacking energy: -136.372 Base-Backbone interact. energy: 3.305 local terms energy: -161.846807 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -22.413 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -365.563050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.563050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.253667 (E_RNA) where: Base-Base interactions energy: -194.041 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.058 local terms energy: -172.154318 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -408.451500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.451500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.550989 (E_RNA) where: Base-Base interactions energy: -256.338 where: short stacking energy: -103.465 Base-Backbone interact. energy: -0.143 local terms energy: -152.069925 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -796.864667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.864667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.670726 (E_RNA) where: Base-Base interactions energy: -532.343 where: short stacking energy: -255.944 Base-Backbone interact. energy: 1.219 local terms energy: -266.546599 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -73.473 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: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -777.874366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.874366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.563144 (E_RNA) where: Base-Base interactions energy: -532.769 where: short stacking energy: -225.759 Base-Backbone interact. energy: -0.817 local terms energy: -244.977770 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -702.758185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.758185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.424253 (E_RNA) where: Base-Base interactions energy: -460.702 where: short stacking energy: -195.912 Base-Backbone interact. energy: -1.425 local terms energy: -241.297424 where: bonds (distance) C4'-P energy: -55.935 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -56.305 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: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -715.115584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.115584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.262170 (E_RNA) where: Base-Base interactions energy: -492.618 where: short stacking energy: -204.172 Base-Backbone interact. energy: -0.174 local terms energy: -222.469429 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -698.492063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.492063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.701153 (E_RNA) where: Base-Base interactions energy: -487.710 where: short stacking energy: -213.176 Base-Backbone interact. energy: -1.004 local terms energy: -209.987374 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -63.884 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: 294 Temperature: 1.150000 Total energy: -628.480223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.480223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.350013 (E_RNA) where: Base-Base interactions energy: -432.528 where: short stacking energy: -169.113 Base-Backbone interact. energy: -1.411 local terms energy: -195.410441 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -468.949175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.949175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.510379 (E_RNA) where: Base-Base interactions energy: -289.216 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.046 local terms energy: -180.248036 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -433.089387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.089387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.000098 (E_RNA) where: Base-Base interactions energy: -254.073 where: short stacking energy: -129.221 Base-Backbone interact. energy: 3.872 local terms energy: -183.798438 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -445.583883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.583883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.568011 (E_RNA) where: Base-Base interactions energy: -271.476 where: short stacking energy: -116.134 Base-Backbone interact. energy: -0.328 local terms energy: -174.764140 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -344.665464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.665464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.709817 (E_RNA) where: Base-Base interactions energy: -197.427 where: short stacking energy: -101.678 Base-Backbone interact. energy: 1.320 local terms energy: -151.603617 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -797.730405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.730405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.979789 (E_RNA) where: Base-Base interactions energy: -528.562 where: short stacking energy: -242.206 Base-Backbone interact. energy: -0.545 local terms energy: -268.872692 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -76.401 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -786.543858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.543858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.079769 (E_RNA) where: Base-Base interactions energy: -532.334 where: short stacking energy: -227.602 Base-Backbone interact. energy: -0.179 local terms energy: -254.566771 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -66.916 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -738.763462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.763462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.045591 (E_RNA) where: Base-Base interactions energy: -493.188 where: short stacking energy: -213.255 Base-Backbone interact. energy: -0.537 local terms energy: -245.320443 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -65.583 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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -733.592721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.592721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.896467 (E_RNA) where: Base-Base interactions energy: -501.802 where: short stacking energy: -210.754 Base-Backbone interact. energy: 0.700 local terms energy: -233.794577 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -679.749196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.749196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.754799 (E_RNA) where: Base-Base interactions energy: -471.238 where: short stacking energy: -203.615 Base-Backbone interact. energy: -1.037 local terms energy: -208.479769 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -616.865633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.865633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.360700 (E_RNA) where: Base-Base interactions energy: -415.252 where: short stacking energy: -179.706 Base-Backbone interact. energy: 2.761 local terms energy: -204.869567 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -49.056 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -460.272118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.272118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.715369 (E_RNA) where: Base-Base interactions energy: -271.555 where: short stacking energy: -132.322 Base-Backbone interact. energy: -0.795 local terms energy: -188.366055 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -31.549 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: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -458.995131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.995131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.571190 (E_RNA) where: Base-Base interactions energy: -291.673 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.707 local terms energy: -167.191435 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -393.443819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.443819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.913740 (E_RNA) where: Base-Base interactions energy: -241.287 where: short stacking energy: -113.244 Base-Backbone interact. energy: 0.366 local terms energy: -152.992569 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -13.617 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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -320.785636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.785636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.051562 (E_RNA) where: Base-Base interactions energy: -188.627 where: short stacking energy: -82.679 Base-Backbone interact. energy: 1.079 local terms energy: -133.503772 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -6.913 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: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -792.084909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.084909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.179087 (E_RNA) where: Base-Base interactions energy: -531.156 where: short stacking energy: -253.347 Base-Backbone interact. energy: -0.585 local terms energy: -260.437975 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -793.560510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.560510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.718028 (E_RNA) where: Base-Base interactions energy: -548.265 where: short stacking energy: -225.854 Base-Backbone interact. energy: 1.383 local terms energy: -246.835428 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -58.255 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -752.996696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.996696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.233802 (E_RNA) where: Base-Base interactions energy: -506.914 where: short stacking energy: -224.170 Base-Backbone interact. energy: -0.460 local terms energy: -245.860276 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -70.668 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -704.810880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.810880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.952713 (E_RNA) where: Base-Base interactions energy: -482.155 where: short stacking energy: -211.711 Base-Backbone interact. energy: -2.900 local terms energy: -219.898214 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -54.742 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -691.672296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.672296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.837779 (E_RNA) where: Base-Base interactions energy: -472.101 where: short stacking energy: -188.145 Base-Backbone interact. energy: 2.359 local terms energy: -222.095589 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -49.212 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: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -616.733366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.733366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.886427 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -172.631 Base-Backbone interact. energy: -4.136 local terms energy: -194.328433 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -471.370511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.370511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.315631 (E_RNA) where: Base-Base interactions energy: -288.451 where: short stacking energy: -126.564 Base-Backbone interact. energy: -1.568 local terms energy: -182.296889 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -427.374226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.374226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.492587 (E_RNA) where: Base-Base interactions energy: -251.537 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.877 local terms energy: -176.077694 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -372.066921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.066921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.385372 (E_RNA) where: Base-Base interactions energy: -218.935 where: short stacking energy: -110.267 Base-Backbone interact. energy: 0.276 local terms energy: -153.726871 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -17.496 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: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -393.266597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.266597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.354313 (E_RNA) where: Base-Base interactions energy: -212.414 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.528 local terms energy: -181.412015 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -25.257 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: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -788.162378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.162378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.300935 (E_RNA) where: Base-Base interactions energy: -528.784 where: short stacking energy: -241.711 Base-Backbone interact. energy: -0.181 local terms energy: -259.335720 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -69.894 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -783.543174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.543174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.730875 (E_RNA) where: Base-Base interactions energy: -546.931 where: short stacking energy: -230.285 Base-Backbone interact. energy: -0.900 local terms energy: -236.900519 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -61.204 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -718.279047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.279047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.219019 (E_RNA) where: Base-Base interactions energy: -465.784 where: short stacking energy: -220.678 Base-Backbone interact. energy: -0.937 local terms energy: -252.498446 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -72.644 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -731.986857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.986857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.535078 (E_RNA) where: Base-Base interactions energy: -497.732 where: short stacking energy: -204.997 Base-Backbone interact. energy: 0.291 local terms energy: -235.094294 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -698.929955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.929955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.519261 (E_RNA) where: Base-Base interactions energy: -469.521 where: short stacking energy: -193.055 Base-Backbone interact. energy: 2.592 local terms energy: -232.590647 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -54.907 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -605.746754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.746754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.900048 (E_RNA) where: Base-Base interactions energy: -400.234 where: short stacking energy: -170.407 Base-Backbone interact. energy: 0.741 local terms energy: -206.406956 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -474.173391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.173391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.464361 (E_RNA) where: Base-Base interactions energy: -320.823 where: short stacking energy: -135.882 Base-Backbone interact. energy: 1.453 local terms energy: -155.094394 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -433.831095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.831095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.599067 (E_RNA) where: Base-Base interactions energy: -258.216 where: short stacking energy: -129.784 Base-Backbone interact. energy: 1.863 local terms energy: -178.245929 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -26.689 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: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -404.459390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.459390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.620614 (E_RNA) where: Base-Base interactions energy: -230.144 where: short stacking energy: -105.164 Base-Backbone interact. energy: 0.376 local terms energy: -175.852498 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -390.740934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.740934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.573709 (E_RNA) where: Base-Base interactions energy: -227.974 where: short stacking energy: -99.450 Base-Backbone interact. energy: -1.589 local terms energy: -162.010484 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -807.743086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.743086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.196286 (E_RNA) where: Base-Base interactions energy: -531.612 where: short stacking energy: -228.768 Base-Backbone interact. energy: 2.265 local terms energy: -278.848968 where: bonds (distance) C4'-P energy: -59.552 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -70.998 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: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -785.861753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.861753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.173043 (E_RNA) where: Base-Base interactions energy: -531.638 where: short stacking energy: -224.520 Base-Backbone interact. energy: 0.922 local terms energy: -255.457721 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -746.931640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.931640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.149558 (E_RNA) where: Base-Base interactions energy: -520.825 where: short stacking energy: -208.761 Base-Backbone interact. energy: 0.183 local terms energy: -226.507450 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -58.769 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -710.625356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.625356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.320329 (E_RNA) where: Base-Base interactions energy: -473.281 where: short stacking energy: -219.024 Base-Backbone interact. energy: -1.987 local terms energy: -236.052601 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -66.492 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: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -694.188502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.188502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.218428 (E_RNA) where: Base-Base interactions energy: -479.732 where: short stacking energy: -198.139 Base-Backbone interact. energy: 2.625 local terms energy: -217.111810 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -50.727 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -619.431148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.431148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.873516 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -173.105 Base-Backbone interact. energy: 0.797 local terms energy: -208.420247 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -46.694 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -465.883263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.883263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.182369 (E_RNA) where: Base-Base interactions energy: -274.810 where: short stacking energy: -132.639 Base-Backbone interact. energy: -1.028 local terms energy: -191.344358 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -476.749879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.749879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.349564 (E_RNA) where: Base-Base interactions energy: -292.709 where: short stacking energy: -123.856 Base-Backbone interact. energy: -0.574 local terms energy: -184.067239 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -401.279049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.279049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.835499 (E_RNA) where: Base-Base interactions energy: -226.807 where: short stacking energy: -107.450 Base-Backbone interact. energy: -0.229 local terms energy: -174.799492 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -411.282603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.282603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.836451 (E_RNA) where: Base-Base interactions energy: -240.679 where: short stacking energy: -105.906 Base-Backbone interact. energy: -2.267 local terms energy: -168.889519 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -795.208455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.208455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.709751 (E_RNA) where: Base-Base interactions energy: -540.230 where: short stacking energy: -239.303 Base-Backbone interact. energy: 1.486 local terms energy: -256.965546 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -73.202 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: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -795.734050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.734050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.017431 (E_RNA) where: Base-Base interactions energy: -552.640 where: short stacking energy: -226.376 Base-Backbone interact. energy: -0.858 local terms energy: -242.519135 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -772.718190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.718190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.145453 (E_RNA) where: Base-Base interactions energy: -529.428 where: short stacking energy: -211.328 Base-Backbone interact. energy: -0.105 local terms energy: -243.613112 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -720.782349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.782349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.229420 (E_RNA) where: Base-Base interactions energy: -488.233 where: short stacking energy: -211.174 Base-Backbone interact. energy: -1.144 local terms energy: -231.852400 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -53.228 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: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -689.221888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.221888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.502275 (E_RNA) where: Base-Base interactions energy: -468.498 where: short stacking energy: -202.209 Base-Backbone interact. energy: -0.540 local terms energy: -220.463700 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -54.922 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -661.327824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.327824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.631866 (E_RNA) where: Base-Base interactions energy: -449.802 where: short stacking energy: -179.211 Base-Backbone interact. energy: 0.606 local terms energy: -212.435442 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -47.510 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: 299 Temperature: 1.200000 Total energy: -508.336293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.336293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.559545 (E_RNA) where: Base-Base interactions energy: -317.682 where: short stacking energy: -153.732 Base-Backbone interact. energy: -1.219 local terms energy: -189.658531 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -34.752 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: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -472.608533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.608533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.431799 (E_RNA) where: Base-Base interactions energy: -270.550 where: short stacking energy: -120.250 Base-Backbone interact. energy: -1.533 local terms energy: -201.348276 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -24.787 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -373.338699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.338699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.279076 (E_RNA) where: Base-Base interactions energy: -197.337 where: short stacking energy: -104.344 Base-Backbone interact. energy: 0.573 local terms energy: -177.514835 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -412.902310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.902310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.547118 (E_RNA) where: Base-Base interactions energy: -247.693 where: short stacking energy: -107.842 Base-Backbone interact. energy: -1.115 local terms energy: -164.739378 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -794.677111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.677111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.987011 (E_RNA) where: Base-Base interactions energy: -540.653 where: short stacking energy: -225.114 Base-Backbone interact. energy: -1.012 local terms energy: -253.321899 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -67.160 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: 300 Temperature: 0.950000 Total energy: -791.621336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.621336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.017091 (E_RNA) where: Base-Base interactions energy: -525.551 where: short stacking energy: -246.278 Base-Backbone interact. energy: -0.938 local terms energy: -265.527839 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -78.283 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -735.586653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.586653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.565117 (E_RNA) where: Base-Base interactions energy: -488.324 where: short stacking energy: -221.278 Base-Backbone interact. energy: -1.359 local terms energy: -246.881707 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -726.216366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.216366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.554806 (E_RNA) where: Base-Base interactions energy: -497.461 where: short stacking energy: -215.452 Base-Backbone interact. energy: -1.263 local terms energy: -227.830167 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -59.427 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: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -692.903479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.903479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.098286 (E_RNA) where: Base-Base interactions energy: -474.986 where: short stacking energy: -183.921 Base-Backbone interact. energy: -1.387 local terms energy: -217.725242 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -613.752724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.752724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.753825 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -171.794 Base-Backbone interact. energy: -1.122 local terms energy: -205.826092 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -42.686 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: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -486.994130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.994130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.026085 (E_RNA) where: Base-Base interactions energy: -305.624 where: short stacking energy: -140.545 Base-Backbone interact. energy: -0.813 local terms energy: -180.589267 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -33.608 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: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -458.967108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.967108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.032992 (E_RNA) where: Base-Base interactions energy: -295.458 where: short stacking energy: -131.894 Base-Backbone interact. energy: -1.049 local terms energy: -162.525762 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -28.524 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -409.598609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.598609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.780679 (E_RNA) where: Base-Base interactions energy: -232.151 where: short stacking energy: -107.371 Base-Backbone interact. energy: -1.407 local terms energy: -176.223141 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -17.428 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: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -406.783712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.783712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.225343 (E_RNA) where: Base-Base interactions energy: -227.688 where: short stacking energy: -106.670 Base-Backbone interact. energy: -0.586 local terms energy: -178.950465 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -24.185 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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -794.842182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.842182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.943928 (E_RNA) where: Base-Base interactions energy: -542.358 where: short stacking energy: -234.247 Base-Backbone interact. energy: 0.038 local terms energy: -252.623764 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -791.039769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.039769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.610389 (E_RNA) where: Base-Base interactions energy: -534.036 where: short stacking energy: -242.660 Base-Backbone interact. energy: 1.667 local terms energy: -259.241971 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -72.312 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -724.956848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.956848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.937441 (E_RNA) where: Base-Base interactions energy: -484.018 where: short stacking energy: -214.700 Base-Backbone interact. energy: 0.661 local terms energy: -242.580722 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -68.898 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: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -711.807487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.807487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.424822 (E_RNA) where: Base-Base interactions energy: -498.183 where: short stacking energy: -192.948 Base-Backbone interact. energy: -0.050 local terms energy: -214.191528 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -685.128612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.128612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.371879 (E_RNA) where: Base-Base interactions energy: -463.760 where: short stacking energy: -180.448 Base-Backbone interact. energy: 1.296 local terms energy: -222.908373 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -624.196488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.196488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.122301 (E_RNA) where: Base-Base interactions energy: -414.143 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.586 local terms energy: -210.393663 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -496.999490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.999490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.761897 (E_RNA) where: Base-Base interactions energy: -314.743 where: short stacking energy: -147.526 Base-Backbone interact. energy: 1.276 local terms energy: -184.295360 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -34.649 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: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -420.319028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.319028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.002933 (E_RNA) where: Base-Base interactions energy: -257.131 where: short stacking energy: -127.123 Base-Backbone interact. energy: -0.908 local terms energy: -162.963542 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -18.362 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: 301 Temperature: 1.300000 Total energy: -449.444521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.444521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.097929 (E_RNA) where: Base-Base interactions energy: -271.251 where: short stacking energy: -116.825 Base-Backbone interact. energy: -0.964 local terms energy: -177.883002 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -27.664 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -409.149058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.149058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.385140 (E_RNA) where: Base-Base interactions energy: -235.630 where: short stacking energy: -102.066 Base-Backbone interact. energy: 1.777 local terms energy: -175.531573 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -22.887 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -789.034153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.034153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.299524 (E_RNA) where: Base-Base interactions energy: -540.327 where: short stacking energy: -225.779 Base-Backbone interact. energy: -1.009 local terms energy: -247.963612 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -69.278 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -756.922469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.922469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.041018 (E_RNA) where: Base-Base interactions energy: -515.578 where: short stacking energy: -208.483 Base-Backbone interact. energy: 0.861 local terms energy: -242.324054 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -55.258 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -730.029957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.029957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.081566 (E_RNA) where: Base-Base interactions energy: -501.256 where: short stacking energy: -198.337 Base-Backbone interact. energy: -1.283 local terms energy: -227.543355 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -58.875 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -727.268405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.268405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.844427 (E_RNA) where: Base-Base interactions energy: -478.368 where: short stacking energy: -216.303 Base-Backbone interact. energy: 1.501 local terms energy: -250.978277 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -69.354 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: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -663.006591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.006591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.226233 (E_RNA) where: Base-Base interactions energy: -458.358 where: short stacking energy: -184.798 Base-Backbone interact. energy: -0.885 local terms energy: -203.982972 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -671.292890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.292890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.350767 (E_RNA) where: Base-Base interactions energy: -461.815 where: short stacking energy: -190.446 Base-Backbone interact. energy: -1.105 local terms energy: -208.430752 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -501.288558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.288558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.017534 (E_RNA) where: Base-Base interactions energy: -305.799 where: short stacking energy: -140.908 Base-Backbone interact. energy: -1.080 local terms energy: -195.139223 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -434.090903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.090903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.437374 (E_RNA) where: Base-Base interactions energy: -268.631 where: short stacking energy: -136.360 Base-Backbone interact. energy: -0.965 local terms energy: -164.840854 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -26.391 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: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -426.291172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.291172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.531307 (E_RNA) where: Base-Base interactions energy: -263.640 where: short stacking energy: -111.901 Base-Backbone interact. energy: -0.643 local terms energy: -162.247547 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -24.562 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: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -392.043708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.043708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.077162 (E_RNA) where: Base-Base interactions energy: -215.324 where: short stacking energy: -96.999 Base-Backbone interact. energy: -0.811 local terms energy: -175.941952 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -19.322 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: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -786.733524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.733524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.098671 (E_RNA) where: Base-Base interactions energy: -524.438 where: short stacking energy: -229.546 Base-Backbone interact. energy: 0.484 local terms energy: -263.144956 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -71.750 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -740.583999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.583999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.981553 (E_RNA) where: Base-Base interactions energy: -502.576 where: short stacking energy: -201.737 Base-Backbone interact. energy: 3.505 local terms energy: -241.910514 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -53.802 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: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -761.310709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.310709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.683538 (E_RNA) where: Base-Base interactions energy: -523.263 where: short stacking energy: -214.719 Base-Backbone interact. energy: -1.162 local terms energy: -237.258091 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -703.634867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.634867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.376526 (E_RNA) where: Base-Base interactions energy: -464.509 where: short stacking energy: -219.779 Base-Backbone interact. energy: -1.176 local terms energy: -238.692443 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -65.512 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: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -675.235101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.235101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.445177 (E_RNA) where: Base-Base interactions energy: -453.857 where: short stacking energy: -188.085 Base-Backbone interact. energy: -0.379 local terms energy: -221.208974 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.122 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -632.004141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.004141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.162663 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -166.274 Base-Backbone interact. energy: 0.616 local terms energy: -209.837768 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -35.407 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: 303 Temperature: 1.200000 Total energy: -488.233301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.233301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.278958 (E_RNA) where: Base-Base interactions energy: -321.103 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.454 local terms energy: -166.721267 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -10.614 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: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -453.899415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.899415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.305415 (E_RNA) where: Base-Base interactions energy: -269.980 where: short stacking energy: -130.765 Base-Backbone interact. energy: 0.691 local terms energy: -185.016830 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -419.675527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.675527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.746079 (E_RNA) where: Base-Base interactions energy: -244.138 where: short stacking energy: -106.067 Base-Backbone interact. energy: -1.251 local terms energy: -177.357530 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 3.071 (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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -391.882172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.882172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.415209 (E_RNA) where: Base-Base interactions energy: -247.399 where: short stacking energy: -103.329 Base-Backbone interact. energy: -0.482 local terms energy: -148.533946 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -796.725385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.725385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.994930 (E_RNA) where: Base-Base interactions energy: -530.241 where: short stacking energy: -245.332 Base-Backbone interact. energy: -0.399 local terms energy: -266.355563 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -73.926 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -730.158785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.158785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.727267 (E_RNA) where: Base-Base interactions energy: -499.185 where: short stacking energy: -201.443 Base-Backbone interact. energy: 1.489 local terms energy: -233.030547 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -51.955 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: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -762.603972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.603972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.928724 (E_RNA) where: Base-Base interactions energy: -508.221 where: short stacking energy: -218.004 Base-Backbone interact. energy: -1.064 local terms energy: -253.643496 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -700.807137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.807137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.034098 (E_RNA) where: Base-Base interactions energy: -456.531 where: short stacking energy: -204.181 Base-Backbone interact. energy: 0.453 local terms energy: -244.956081 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -62.143 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -701.766671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.766671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.063128 (E_RNA) where: Base-Base interactions energy: -458.377 where: short stacking energy: -201.833 Base-Backbone interact. energy: -1.261 local terms energy: -242.425210 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -619.258759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.258759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.346800 (E_RNA) where: Base-Base interactions energy: -408.114 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.414 local terms energy: -211.818561 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -37.935 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -470.377799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.377799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.659923 (E_RNA) where: Base-Base interactions energy: -281.691 where: short stacking energy: -127.642 Base-Backbone interact. energy: -0.250 local terms energy: -188.719278 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -27.165 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: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -506.314512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.314512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.368275 (E_RNA) where: Base-Base interactions energy: -339.391 where: short stacking energy: -140.897 Base-Backbone interact. energy: -1.940 local terms energy: -165.036748 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -22.577 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -393.249243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.249243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.517130 (E_RNA) where: Base-Base interactions energy: -221.312 where: short stacking energy: -94.816 Base-Backbone interact. energy: -1.831 local terms energy: -172.374599 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -383.781966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.781966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.204162 (E_RNA) where: Base-Base interactions energy: -215.594 where: short stacking energy: -109.675 Base-Backbone interact. energy: -1.069 local terms energy: -167.540771 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -25.928 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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -805.832876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.832876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.991571 (E_RNA) where: Base-Base interactions energy: -552.385 where: short stacking energy: -238.976 Base-Backbone interact. energy: 5.326 local terms energy: -258.931985 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -71.028 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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -749.729876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.729876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.164548 (E_RNA) where: Base-Base interactions energy: -521.741 where: short stacking energy: -216.984 Base-Backbone interact. energy: 0.622 local terms energy: -229.045410 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -54.731 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: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -753.749445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.749445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.153139 (E_RNA) where: Base-Base interactions energy: -523.030 where: short stacking energy: -212.105 Base-Backbone interact. energy: -0.701 local terms energy: -230.422873 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -690.601901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.601901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.760225 (E_RNA) where: Base-Base interactions energy: -467.893 where: short stacking energy: -192.069 Base-Backbone interact. energy: -1.702 local terms energy: -221.165038 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -56.790 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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -688.291194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.291194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.809927 (E_RNA) where: Base-Base interactions energy: -461.107 where: short stacking energy: -199.365 Base-Backbone interact. energy: -0.804 local terms energy: -226.898457 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -637.872914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.872914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.100849 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -175.330 Base-Backbone interact. energy: -1.808 local terms energy: -210.530998 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -469.486387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.486387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.005670 (E_RNA) where: Base-Base interactions energy: -285.560 where: short stacking energy: -146.547 Base-Backbone interact. energy: 1.528 local terms energy: -185.973452 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -471.125462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.125462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.302665 (E_RNA) where: Base-Base interactions energy: -301.779 where: short stacking energy: -130.386 Base-Backbone interact. energy: -3.592 local terms energy: -165.931786 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -38.004 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -439.371259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.371259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.002145 (E_RNA) where: Base-Base interactions energy: -276.808 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.599 local terms energy: -162.594809 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -367.633099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.633099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.140961 (E_RNA) where: Base-Base interactions energy: -209.953 where: short stacking energy: -106.001 Base-Backbone interact. energy: 1.689 local terms energy: -161.876832 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -789.813581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.813581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.076753 (E_RNA) where: Base-Base interactions energy: -522.193 where: short stacking energy: -236.648 Base-Backbone interact. energy: -0.778 local terms energy: -267.106066 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -77.510 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -766.966036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.966036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.245412 (E_RNA) where: Base-Base interactions energy: -546.873 where: short stacking energy: -217.562 Base-Backbone interact. energy: 1.220 local terms energy: -221.592039 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -699.407866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.407866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.062169 (E_RNA) where: Base-Base interactions energy: -470.511 where: short stacking energy: -203.803 Base-Backbone interact. energy: -0.901 local terms energy: -228.650602 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -53.131 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -726.728296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.728296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.163297 (E_RNA) where: Base-Base interactions energy: -505.125 where: short stacking energy: -196.382 Base-Backbone interact. energy: -0.998 local terms energy: -221.039635 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -704.948874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.948874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.147996 (E_RNA) where: Base-Base interactions energy: -458.999 where: short stacking energy: -216.976 Base-Backbone interact. energy: 0.909 local terms energy: -248.057496 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -594.305710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359889 (E_RNA) where: Base-Base interactions energy: -375.343 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.709 local terms energy: -218.307810 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -36.708 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: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -469.483109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.483109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.708536 (E_RNA) where: Base-Base interactions energy: -283.580 where: short stacking energy: -135.509 Base-Backbone interact. energy: 0.166 local terms energy: -186.294185 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -31.896 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: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -455.968608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.968608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.524969 (E_RNA) where: Base-Base interactions energy: -274.525 where: short stacking energy: -108.882 Base-Backbone interact. energy: -1.697 local terms energy: -180.303328 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -30.234 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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -421.514184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.514184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.690796 (E_RNA) where: Base-Base interactions energy: -268.019 where: short stacking energy: -120.227 Base-Backbone interact. energy: -1.242 local terms energy: -153.429769 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -377.560190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.560190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.019979 (E_RNA) where: Base-Base interactions energy: -232.935 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.922 local terms energy: -144.163122 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -786.831024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.831024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.106040 (E_RNA) where: Base-Base interactions energy: -519.958 where: short stacking energy: -227.012 Base-Backbone interact. energy: -4.204 local terms energy: -262.943460 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -76.859 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -749.105878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.105878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.214677 (E_RNA) where: Base-Base interactions energy: -510.861 where: short stacking energy: -210.050 Base-Backbone interact. energy: 1.995 local terms energy: -240.348484 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -709.272295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.272295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.852236 (E_RNA) where: Base-Base interactions energy: -473.031 where: short stacking energy: -212.407 Base-Backbone interact. energy: -0.616 local terms energy: -236.205380 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -63.404 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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -735.632687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.632687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.665890 (E_RNA) where: Base-Base interactions energy: -505.406 where: short stacking energy: -209.918 Base-Backbone interact. energy: -1.001 local terms energy: -230.259194 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -674.984540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.984540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.302933 (E_RNA) where: Base-Base interactions energy: -459.720 where: short stacking energy: -184.478 Base-Backbone interact. energy: -0.518 local terms energy: -215.064391 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -594.689791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.688491 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -156.499 Base-Backbone interact. energy: 4.888 local terms energy: -199.238027 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -481.862544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.862544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.367696 (E_RNA) where: Base-Base interactions energy: -296.224 where: short stacking energy: -130.525 Base-Backbone interact. energy: -1.184 local terms energy: -184.959236 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -453.044902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.044902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.744720 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.179 local terms energy: -169.073799 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -426.392956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.392956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.035296 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.372 local terms energy: -156.733026 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -18.415 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -350.691900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.691900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.362762 (E_RNA) where: Base-Base interactions energy: -198.879 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.367 local terms energy: -152.117007 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -9.686 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: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -802.908560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.908560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.065348 (E_RNA) where: Base-Base interactions energy: -541.127 where: short stacking energy: -240.929 Base-Backbone interact. energy: 2.133 local terms energy: -264.071175 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -77.745 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: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -755.681107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.681107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.448818 (E_RNA) where: Base-Base interactions energy: -507.016 where: short stacking energy: -223.924 Base-Backbone interact. energy: -0.520 local terms energy: -248.913049 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -63.459 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: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -749.871639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.871639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.525345 (E_RNA) where: Base-Base interactions energy: -519.637 where: short stacking energy: -211.463 Base-Backbone interact. energy: 0.097 local terms energy: -230.985163 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -51.733 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: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -679.093139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.093139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.764806 (E_RNA) where: Base-Base interactions energy: -447.805 where: short stacking energy: -194.501 Base-Backbone interact. energy: -0.660 local terms energy: -231.299489 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -649.742510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.742510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.131864 (E_RNA) where: Base-Base interactions energy: -440.068 where: short stacking energy: -196.600 Base-Backbone interact. energy: -0.392 local terms energy: -209.672331 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -55.453 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: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -580.886300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.886300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136547 (E_RNA) where: Base-Base interactions energy: -378.312 where: short stacking energy: -176.462 Base-Backbone interact. energy: 2.622 local terms energy: -206.446469 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 1.250 (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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -495.831832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.831832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.299445 (E_RNA) where: Base-Base interactions energy: -297.508 where: short stacking energy: -136.093 Base-Backbone interact. energy: 0.752 local terms energy: -199.544104 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -27.841 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: 308 Temperature: 1.250000 Total energy: -466.244908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.244908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.545228 (E_RNA) where: Base-Base interactions energy: -291.459 where: short stacking energy: -127.430 Base-Backbone interact. energy: 0.052 local terms energy: -175.138091 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -454.864965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.864965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.105277 (E_RNA) where: Base-Base interactions energy: -272.959 where: short stacking energy: -129.355 Base-Backbone interact. energy: -0.559 local terms energy: -181.587047 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -36.786 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: 308 Temperature: 1.350000 Total energy: -402.282655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.282655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.881298 (E_RNA) where: Base-Base interactions energy: -248.436 where: short stacking energy: -117.582 Base-Backbone interact. energy: -1.476 local terms energy: -152.968593 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -29.582 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: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -789.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.927764 (E_RNA) where: Base-Base interactions energy: -527.940 where: short stacking energy: -226.837 Base-Backbone interact. energy: -0.250 local terms energy: -261.738142 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -74.899 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: 309 Temperature: 0.950000 Total energy: -786.882810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.882810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.120375 (E_RNA) where: Base-Base interactions energy: -531.685 where: short stacking energy: -221.015 Base-Backbone interact. energy: -1.512 local terms energy: -253.923630 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -744.374785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.374785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.782564 (E_RNA) where: Base-Base interactions energy: -512.847 where: short stacking energy: -208.357 Base-Backbone interact. energy: -1.050 local terms energy: -230.884782 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -55.930 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -701.825870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.825870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.432720 (E_RNA) where: Base-Base interactions energy: -475.303 where: short stacking energy: -219.705 Base-Backbone interact. energy: -1.068 local terms energy: -226.061183 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -652.680619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.680619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.896303 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -181.704 Base-Backbone interact. energy: -1.047 local terms energy: -223.023973 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -44.130 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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -574.341736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.621039 (E_RNA) where: Base-Base interactions energy: -378.065 where: short stacking energy: -155.263 Base-Backbone interact. energy: -1.685 local terms energy: -194.870787 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -487.732004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.732004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.934167 (E_RNA) where: Base-Base interactions energy: -304.005 where: short stacking energy: -128.836 Base-Backbone interact. energy: -1.206 local terms energy: -182.722435 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -28.761 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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -453.076863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.076863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.288206 (E_RNA) where: Base-Base interactions energy: -278.699 where: short stacking energy: -111.438 Base-Backbone interact. energy: -1.566 local terms energy: -174.023085 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -438.910065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.910065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.258916 (E_RNA) where: Base-Base interactions energy: -249.531 where: short stacking energy: -117.598 Base-Backbone interact. energy: 0.068 local terms energy: -191.795539 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -343.826304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.826304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.529635 (E_RNA) where: Base-Base interactions energy: -187.160 where: short stacking energy: -92.280 Base-Backbone interact. energy: -0.798 local terms energy: -156.571256 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -5.203 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: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -796.017714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.017714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.468982 (E_RNA) where: Base-Base interactions energy: -561.067 where: short stacking energy: -232.056 Base-Backbone interact. energy: 2.553 local terms energy: -237.954704 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -59.832 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -798.157691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.157691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.295732 (E_RNA) where: Base-Base interactions energy: -532.593 where: short stacking energy: -236.984 Base-Backbone interact. energy: 2.133 local terms energy: -267.836050 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -75.552 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -702.799012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.799012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.270600 (E_RNA) where: Base-Base interactions energy: -455.665 where: short stacking energy: -198.866 Base-Backbone interact. energy: -0.744 local terms energy: -246.861839 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -699.658317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.658317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.884405 (E_RNA) where: Base-Base interactions energy: -477.252 where: short stacking energy: -191.975 Base-Backbone interact. energy: 4.178 local terms energy: -226.810055 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -49.964 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: 310 Temperature: 1.100000 Total energy: -657.582825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.582825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.606271 (E_RNA) where: Base-Base interactions energy: -438.085 where: short stacking energy: -198.057 Base-Backbone interact. energy: -0.706 local terms energy: -218.815378 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -50.569 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -577.486009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.065814 (E_RNA) where: Base-Base interactions energy: -373.347 where: short stacking energy: -186.567 Base-Backbone interact. energy: -0.024 local terms energy: -204.694596 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -489.637892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.637892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.892268 (E_RNA) where: Base-Base interactions energy: -301.418 where: short stacking energy: -142.249 Base-Backbone interact. energy: 3.606 local terms energy: -192.079836 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -451.203134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.203134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.669722 (E_RNA) where: Base-Base interactions energy: -274.938 where: short stacking energy: -109.869 Base-Backbone interact. energy: -2.921 local terms energy: -173.811395 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -22.899 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: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -433.128033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.128033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.247673 (E_RNA) where: Base-Base interactions energy: -254.608 where: short stacking energy: -112.641 Base-Backbone interact. energy: -1.953 local terms energy: -176.686855 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -21.257 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -306.911504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.911504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.365720 (E_RNA) where: Base-Base interactions energy: -164.544 where: short stacking energy: -79.651 Base-Backbone interact. energy: -0.058 local terms energy: -144.763472 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -794.611905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.611905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.825021 (E_RNA) where: Base-Base interactions energy: -547.739 where: short stacking energy: -234.661 Base-Backbone interact. energy: -0.983 local terms energy: -246.102984 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -64.638 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -757.069882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.069882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.256287 (E_RNA) where: Base-Base interactions energy: -515.798 where: short stacking energy: -227.832 Base-Backbone interact. energy: -1.547 local terms energy: -239.910577 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -718.419768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.419768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.516461 (E_RNA) where: Base-Base interactions energy: -478.979 where: short stacking energy: -198.015 Base-Backbone interact. energy: -0.013 local terms energy: -240.524683 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -664.273203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.273203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.507780 (E_RNA) where: Base-Base interactions energy: -444.638 where: short stacking energy: -178.190 Base-Backbone interact. energy: -2.325 local terms energy: -217.544421 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -43.470 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -636.236887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.236887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.672522 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.455 local terms energy: -212.659255 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -587.754186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.754186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.520891 (E_RNA) where: Base-Base interactions energy: -377.827 where: short stacking energy: -155.608 Base-Backbone interact. energy: 1.060 local terms energy: -211.753816 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -497.221264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.221264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.656877 (E_RNA) where: Base-Base interactions energy: -302.108 where: short stacking energy: -142.741 Base-Backbone interact. energy: -1.408 local terms energy: -194.141144 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -450.284161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.284161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.857521 (E_RNA) where: Base-Base interactions energy: -265.444 where: short stacking energy: -122.679 Base-Backbone interact. energy: 2.216 local terms energy: -187.628894 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -456.341034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.341034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.378606 (E_RNA) where: Base-Base interactions energy: -293.546 where: short stacking energy: -127.147 Base-Backbone interact. energy: 2.538 local terms energy: -165.370606 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -24.158 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -308.738853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.738853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.955653 (E_RNA) where: Base-Base interactions energy: -172.297 where: short stacking energy: -77.950 Base-Backbone interact. energy: -1.221 local terms energy: -138.437447 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -810.797043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.797043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.395278 (E_RNA) where: Base-Base interactions energy: -563.300 where: short stacking energy: -241.369 Base-Backbone interact. energy: 6.122 local terms energy: -254.217352 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -753.154628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.154628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.330506 (E_RNA) where: Base-Base interactions energy: -498.253 where: short stacking energy: -225.884 Base-Backbone interact. energy: 2.094 local terms energy: -257.171816 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -717.894791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.894791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.613797 (E_RNA) where: Base-Base interactions energy: -475.443 where: short stacking energy: -208.421 Base-Backbone interact. energy: -1.202 local terms energy: -241.968994 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -63.717 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -651.647869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.647869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.899590 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.734 local terms energy: -234.115408 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -52.190 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: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -617.752153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.752153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.810244 (E_RNA) where: Base-Base interactions energy: -411.658 where: short stacking energy: -180.510 Base-Backbone interact. energy: -0.685 local terms energy: -205.467978 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -42.182 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -590.111505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.111505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.341522 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -183.238 Base-Backbone interact. energy: 0.720 local terms energy: -206.316594 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -495.683895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.683895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.282321 (E_RNA) where: Base-Base interactions energy: -322.798 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.404 local terms energy: -173.080478 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -467.460884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.460884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.194474 (E_RNA) where: Base-Base interactions energy: -279.043 where: short stacking energy: -129.535 Base-Backbone interact. energy: -0.294 local terms energy: -188.857993 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -431.540130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.540130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.957406 (E_RNA) where: Base-Base interactions energy: -267.385 where: short stacking energy: -130.693 Base-Backbone interact. energy: 4.063 local terms energy: -168.635163 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -21.724 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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -316.428693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.428693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.909383 (E_RNA) where: Base-Base interactions energy: -169.474 where: short stacking energy: -83.557 Base-Backbone interact. energy: -0.491 local terms energy: -148.944420 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -812.893580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.893580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.137850 (E_RNA) where: Base-Base interactions energy: -549.973 where: short stacking energy: -233.207 Base-Backbone interact. energy: -1.540 local terms energy: -261.625030 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -64.748 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -749.116966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.116966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.987253 (E_RNA) where: Base-Base interactions energy: -487.196 where: short stacking energy: -229.940 Base-Backbone interact. energy: -1.237 local terms energy: -261.554293 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -44.487 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -752.907604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.907604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.064571 (E_RNA) where: Base-Base interactions energy: -523.666 where: short stacking energy: -247.764 Base-Backbone interact. energy: 5.957 local terms energy: -235.355643 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -68.925 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: 313 Temperature: 1.050000 Total energy: -688.491501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.491501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.966312 (E_RNA) where: Base-Base interactions energy: -446.684 where: short stacking energy: -197.941 Base-Backbone interact. energy: -0.261 local terms energy: -242.020995 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -57.020 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: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -620.167666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.167666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.250234 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -169.333 Base-Backbone interact. energy: -1.317 local terms energy: -220.154318 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -44.491 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: 313 Temperature: 1.150000 Total energy: -581.484221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.484221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.980499 (E_RNA) where: Base-Base interactions energy: -383.264 where: short stacking energy: -177.652 Base-Backbone interact. energy: 0.054 local terms energy: -198.770700 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -499.198387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.198387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.273200 (E_RNA) where: Base-Base interactions energy: -310.223 where: short stacking energy: -145.747 Base-Backbone interact. energy: -1.885 local terms energy: -187.165707 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -28.382 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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -459.249354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.249354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.096759 (E_RNA) where: Base-Base interactions energy: -277.737 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.280 local terms energy: -182.079878 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -28.622 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -450.635851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.635851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.148995 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -121.327 Base-Backbone interact. energy: -1.040 local terms energy: -184.081332 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -308.080959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.080959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.000047 (E_RNA) where: Base-Base interactions energy: -151.931 where: short stacking energy: -73.832 Base-Backbone interact. energy: -0.697 local terms energy: -158.372037 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: 3.871 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -822.262324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.262324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.520886 (E_RNA) where: Base-Base interactions energy: -582.589 where: short stacking energy: -223.976 Base-Backbone interact. energy: -1.359 local terms energy: -238.572945 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -63.315 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: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -749.545266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.545266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.896098 (E_RNA) where: Base-Base interactions energy: -493.825 where: short stacking energy: -219.413 Base-Backbone interact. energy: -1.055 local terms energy: -255.016152 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -757.174671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.174671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.830325 (E_RNA) where: Base-Base interactions energy: -517.020 where: short stacking energy: -236.614 Base-Backbone interact. energy: 1.500 local terms energy: -242.310969 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -73.551 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: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -676.569365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.569365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.555874 (E_RNA) where: Base-Base interactions energy: -455.810 where: short stacking energy: -186.615 Base-Backbone interact. energy: -1.273 local terms energy: -220.472650 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -599.815465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.815465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.811468 (E_RNA) where: Base-Base interactions energy: -400.381 where: short stacking energy: -174.979 Base-Backbone interact. energy: -0.136 local terms energy: -200.294736 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -41.595 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -567.600076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.600076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.221863 (E_RNA) where: Base-Base interactions energy: -372.573 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.438 local terms energy: -195.211268 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -38.244 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: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -497.165653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.165653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.170408 (E_RNA) where: Base-Base interactions energy: -305.564 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.756 local terms energy: -191.850001 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -38.956 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: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -451.425543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.425543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.624707 (E_RNA) where: Base-Base interactions energy: -283.124 where: short stacking energy: -118.673 Base-Backbone interact. energy: -0.757 local terms energy: -169.743364 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -474.333651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.333651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.457196 (E_RNA) where: Base-Base interactions energy: -285.948 where: short stacking energy: -129.493 Base-Backbone interact. energy: -1.069 local terms energy: -188.440836 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -303.107668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.107668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.108617 (E_RNA) where: Base-Base interactions energy: -171.962 where: short stacking energy: -83.959 Base-Backbone interact. energy: -1.636 local terms energy: -136.510715 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -6.415 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -840.491072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.491072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.876562 (E_RNA) where: Base-Base interactions energy: -579.327 where: short stacking energy: -216.949 Base-Backbone interact. energy: -2.004 local terms energy: -259.545690 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -770.946449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.946449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.095620 (E_RNA) where: Base-Base interactions energy: -529.257 where: short stacking energy: -236.406 Base-Backbone interact. energy: 2.973 local terms energy: -244.811447 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -69.787 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: 315 Temperature: 1.000000 Total energy: -726.137588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.137588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.010280 (E_RNA) where: Base-Base interactions energy: -467.576 where: short stacking energy: -220.224 Base-Backbone interact. energy: -1.718 local terms energy: -257.715727 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -70.600 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -678.610659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.610659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.671917 (E_RNA) where: Base-Base interactions energy: -448.786 where: short stacking energy: -194.179 Base-Backbone interact. energy: -2.208 local terms energy: -228.678722 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -616.035148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.035148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.310802 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -173.595 Base-Backbone interact. energy: 0.810 local terms energy: -220.176790 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -45.612 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -573.217702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.217702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.349024 (E_RNA) where: Base-Base interactions energy: -372.336 where: short stacking energy: -165.020 Base-Backbone interact. energy: 1.707 local terms energy: -202.719606 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -42.932 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: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -493.095587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.095587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.517558 (E_RNA) where: Base-Base interactions energy: -301.941 where: short stacking energy: -121.073 Base-Backbone interact. energy: -1.176 local terms energy: -190.400902 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -33.357 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: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -464.475369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.475369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.923565 (E_RNA) where: Base-Base interactions energy: -292.477 where: short stacking energy: -136.242 Base-Backbone interact. energy: -0.436 local terms energy: -172.010517 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -32.777 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: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -429.029614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.029614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.938443 (E_RNA) where: Base-Base interactions energy: -267.486 where: short stacking energy: -119.741 Base-Backbone interact. energy: 2.165 local terms energy: -164.617953 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -310.350784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.350784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.650762 (E_RNA) where: Base-Base interactions energy: -168.113 where: short stacking energy: -100.425 Base-Backbone interact. energy: 0.518 local terms energy: -149.055325 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 6.300 (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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -824.620543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.620543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.881549 (E_RNA) where: Base-Base interactions energy: -572.557 where: short stacking energy: -241.181 Base-Backbone interact. energy: -0.293 local terms energy: -252.031874 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -753.967638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.967638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.921101 (E_RNA) where: Base-Base interactions energy: -510.401 where: short stacking energy: -220.113 Base-Backbone interact. energy: -0.597 local terms energy: -243.922917 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -66.684 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -712.280662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.280662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.543435 (E_RNA) where: Base-Base interactions energy: -463.653 where: short stacking energy: -201.843 Base-Backbone interact. energy: -0.651 local terms energy: -248.239013 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -695.183624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.183624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.556532 (E_RNA) where: Base-Base interactions energy: -466.694 where: short stacking energy: -193.684 Base-Backbone interact. energy: -0.390 local terms energy: -228.471852 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -52.600 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: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -587.465603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.465603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.791465 (E_RNA) where: Base-Base interactions energy: -388.190 where: short stacking energy: -178.064 Base-Backbone interact. energy: -1.037 local terms energy: -198.563713 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -36.511 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -591.041054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.041054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242831 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -181.257 Base-Backbone interact. energy: 2.558 local terms energy: -208.737502 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -493.655235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.655235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.117602 (E_RNA) where: Base-Base interactions energy: -300.732 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.987 local terms energy: -193.398883 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -424.299367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.299367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.448467 (E_RNA) where: Base-Base interactions energy: -253.887 where: short stacking energy: -102.227 Base-Backbone interact. energy: -0.055 local terms energy: -171.506504 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -12.636 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -432.578532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.578532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.461536 (E_RNA) where: Base-Base interactions energy: -253.301 where: short stacking energy: -123.875 Base-Backbone interact. energy: 1.627 local terms energy: -181.787440 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -291.179106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.179106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.817583 (E_RNA) where: Base-Base interactions energy: -156.762 where: short stacking energy: -89.743 Base-Backbone interact. energy: 1.503 local terms energy: -140.558412 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 4.638 (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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -818.335095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.335095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.774989 (E_RNA) where: Base-Base interactions energy: -555.962 where: short stacking energy: -227.763 Base-Backbone interact. energy: -1.262 local terms energy: -261.550784 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -68.188 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: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -786.521444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.521444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.763058 (E_RNA) where: Base-Base interactions energy: -515.791 where: short stacking energy: -255.892 Base-Backbone interact. energy: -0.482 local terms energy: -270.489525 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -77.144 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: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -730.957005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.957005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.341956 (E_RNA) where: Base-Base interactions energy: -478.150 where: short stacking energy: -211.779 Base-Backbone interact. energy: -1.200 local terms energy: -251.991804 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -69.013 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -680.256438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.256438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.947143 (E_RNA) where: Base-Base interactions energy: -450.262 where: short stacking energy: -187.081 Base-Backbone interact. energy: -0.803 local terms energy: -229.881738 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -57.149 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -599.907364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.907364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.160436 (E_RNA) where: Base-Base interactions energy: -395.890 where: short stacking energy: -175.190 Base-Backbone interact. energy: -1.514 local terms energy: -202.756710 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -43.740 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -530.432245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.432245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.851361 (E_RNA) where: Base-Base interactions energy: -338.873 where: short stacking energy: -150.335 Base-Backbone interact. energy: 0.679 local terms energy: -193.658163 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -557.587462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.587462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.881926 (E_RNA) where: Base-Base interactions energy: -362.438 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.408 local terms energy: -195.036103 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -34.908 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: 317 Temperature: 1.250000 Total energy: -467.948517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.948517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.651765 (E_RNA) where: Base-Base interactions energy: -292.966 where: short stacking energy: -133.937 Base-Backbone interact. energy: -1.005 local terms energy: -174.680744 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -32.684 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: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -447.685866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.685866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.119513 (E_RNA) where: Base-Base interactions energy: -282.959 where: short stacking energy: -130.457 Base-Backbone interact. energy: -0.851 local terms energy: -164.309888 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -29.094 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -370.693535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.693535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.236378 (E_RNA) where: Base-Base interactions energy: -230.168 where: short stacking energy: -102.313 Base-Backbone interact. energy: -0.609 local terms energy: -140.460268 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -810.500448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.500448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.807701 (E_RNA) where: Base-Base interactions energy: -553.081 where: short stacking energy: -234.475 Base-Backbone interact. energy: 4.535 local terms energy: -262.261193 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -68.978 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: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -777.721911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.721911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.189889 (E_RNA) where: Base-Base interactions energy: -506.032 where: short stacking energy: -229.510 Base-Backbone interact. energy: 1.596 local terms energy: -273.753460 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -74.469 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: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -714.501001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.501001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.599748 (E_RNA) where: Base-Base interactions energy: -470.637 where: short stacking energy: -197.241 Base-Backbone interact. energy: -3.607 local terms energy: -240.355842 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -60.831 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: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -666.245966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.245966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.073190 (E_RNA) where: Base-Base interactions energy: -458.488 where: short stacking energy: -196.512 Base-Backbone interact. energy: -0.514 local terms energy: -208.071193 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -603.634373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.634373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732054 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -152.412 Base-Backbone interact. energy: 1.591 local terms energy: -204.707169 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -522.205720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.905227 (E_RNA) where: Base-Base interactions energy: -323.877 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.104 local terms energy: -198.923853 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -33.078 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: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -486.548824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.548824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.832800 (E_RNA) where: Base-Base interactions energy: -304.758 where: short stacking energy: -138.827 Base-Backbone interact. energy: 3.271 local terms energy: -185.346554 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -479.973945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.973945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.499463 (E_RNA) where: Base-Base interactions energy: -288.043 where: short stacking energy: -126.872 Base-Backbone interact. energy: -1.758 local terms energy: -190.698085 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -400.144911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.144911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.035868 (E_RNA) where: Base-Base interactions energy: -235.863 where: short stacking energy: -116.453 Base-Backbone interact. energy: -1.063 local terms energy: -166.109526 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -411.845850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.845850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.501954 (E_RNA) where: Base-Base interactions energy: -244.431 where: short stacking energy: -101.181 Base-Backbone interact. energy: 0.023 local terms energy: -168.094288 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -20.350 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -802.396174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.396174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.551417 (E_RNA) where: Base-Base interactions energy: -550.237 where: short stacking energy: -234.090 Base-Backbone interact. energy: -0.420 local terms energy: -251.894564 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -64.691 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -777.070373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.070373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.137774 (E_RNA) where: Base-Base interactions energy: -521.838 where: short stacking energy: -234.866 Base-Backbone interact. energy: 1.354 local terms energy: -256.654101 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -75.783 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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -714.587308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.587308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.934305 (E_RNA) where: Base-Base interactions energy: -471.311 where: short stacking energy: -219.636 Base-Backbone interact. energy: -0.738 local terms energy: -242.885089 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -68.387 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: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -659.832273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.832273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.427054 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -170.023 Base-Backbone interact. energy: -2.265 local terms energy: -236.806749 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -605.483194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.483194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.612757 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.629 local terms energy: -218.472860 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -44.857 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: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -515.665172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.665172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.845017 (E_RNA) where: Base-Base interactions energy: -319.924 where: short stacking energy: -145.538 Base-Backbone interact. energy: -1.014 local terms energy: -195.906751 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -501.570921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.570921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.277109 (E_RNA) where: Base-Base interactions energy: -311.885 where: short stacking energy: -135.898 Base-Backbone interact. energy: -1.532 local terms energy: -188.860120 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -499.473261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.473261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.208523 (E_RNA) where: Base-Base interactions energy: -298.943 where: short stacking energy: -120.438 Base-Backbone interact. energy: -2.392 local terms energy: -198.874048 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -415.410423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.410423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.786366 (E_RNA) where: Base-Base interactions energy: -259.388 where: short stacking energy: -118.341 Base-Backbone interact. energy: -1.689 local terms energy: -154.709538 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -25.829 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: 319 Temperature: 1.350000 Total energy: -401.253610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.253610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.252168 (E_RNA) where: Base-Base interactions energy: -252.405 where: short stacking energy: -112.969 Base-Backbone interact. energy: -0.943 local terms energy: -148.903447 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -804.870366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.870366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.178536 (E_RNA) where: Base-Base interactions energy: -559.472 where: short stacking energy: -221.892 Base-Backbone interact. energy: 0.490 local terms energy: -246.197234 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -58.402 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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -778.785788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.785788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.972518 (E_RNA) where: Base-Base interactions energy: -520.098 where: short stacking energy: -218.737 Base-Backbone interact. energy: 6.187 local terms energy: -265.061623 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -70.467 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -747.394142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.394142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.565354 (E_RNA) where: Base-Base interactions energy: -494.314 where: short stacking energy: -225.263 Base-Backbone interact. energy: -0.437 local terms energy: -252.814419 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -662.478367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.478367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.588067 (E_RNA) where: Base-Base interactions energy: -450.770 where: short stacking energy: -187.255 Base-Backbone interact. energy: -1.358 local terms energy: -210.459377 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -594.120323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.120323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.765041 (E_RNA) where: Base-Base interactions energy: -391.133 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.629 local terms energy: -203.003244 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -510.885054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.885054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.167677 (E_RNA) where: Base-Base interactions energy: -317.676 where: short stacking energy: -152.349 Base-Backbone interact. energy: 0.089 local terms energy: -193.580738 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -34.709 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -489.526429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.526429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.138185 (E_RNA) where: Base-Base interactions energy: -296.334 where: short stacking energy: -137.213 Base-Backbone interact. energy: -1.163 local terms energy: -192.641580 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -33.234 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -470.504610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.504610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.036438 (E_RNA) where: Base-Base interactions energy: -297.939 where: short stacking energy: -132.270 Base-Backbone interact. energy: 2.990 local terms energy: -176.087531 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -24.409 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: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -473.488568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.488568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.069056 (E_RNA) where: Base-Base interactions energy: -285.171 where: short stacking energy: -130.982 Base-Backbone interact. energy: -1.442 local terms energy: -187.456375 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -395.965285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.965285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.473255 (E_RNA) where: Base-Base interactions energy: -252.543 where: short stacking energy: -118.796 Base-Backbone interact. energy: 7.064 local terms energy: -150.994222 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -20.601 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -799.519532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.519532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.935920 (E_RNA) where: Base-Base interactions energy: -554.384 where: short stacking energy: -229.888 Base-Backbone interact. energy: -0.946 local terms energy: -244.606035 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -764.666465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.666465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.064917 (E_RNA) where: Base-Base interactions energy: -514.449 where: short stacking energy: -216.501 Base-Backbone interact. energy: -1.129 local terms energy: -249.486463 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -69.979 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -765.205344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.205344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.227697 (E_RNA) where: Base-Base interactions energy: -502.406 where: short stacking energy: -232.146 Base-Backbone interact. energy: 6.015 local terms energy: -269.836654 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -70.279 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -659.058268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.058268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.243236 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -189.553 Base-Backbone interact. energy: -0.130 local terms energy: -226.562529 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -47.220 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -593.811890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.110060 (E_RNA) where: Base-Base interactions energy: -390.678 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.470 local terms energy: -203.961593 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -507.607821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.607821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.206034 (E_RNA) where: Base-Base interactions energy: -323.388 where: short stacking energy: -132.818 Base-Backbone interact. energy: 2.622 local terms energy: -187.440097 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -502.410234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.410234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.782650 (E_RNA) where: Base-Base interactions energy: -298.768 where: short stacking energy: -140.134 Base-Backbone interact. energy: -1.868 local terms energy: -202.145852 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -476.327411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.327411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.604781 (E_RNA) where: Base-Base interactions energy: -291.392 where: short stacking energy: -126.585 Base-Backbone interact. energy: 0.750 local terms energy: -185.962803 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -27.054 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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -463.242476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.242476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.382887 (E_RNA) where: Base-Base interactions energy: -282.945 where: short stacking energy: -125.240 Base-Backbone interact. energy: 1.022 local terms energy: -181.459672 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -25.846 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: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -375.103254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.103254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.331241 (E_RNA) where: Base-Base interactions energy: -227.172 where: short stacking energy: -97.746 Base-Backbone interact. energy: 2.817 local terms energy: -151.976243 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -779.109560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.109560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.122975 (E_RNA) where: Base-Base interactions energy: -520.335 where: short stacking energy: -240.009 Base-Backbone interact. energy: -0.908 local terms energy: -257.879969 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -72.936 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: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -783.914246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.914246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.736069 (E_RNA) where: Base-Base interactions energy: -543.297 where: short stacking energy: -223.972 Base-Backbone interact. energy: 0.177 local terms energy: -241.615791 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -749.008367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.008367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.066028 (E_RNA) where: Base-Base interactions energy: -498.735 where: short stacking energy: -230.062 Base-Backbone interact. energy: -0.535 local terms energy: -249.796059 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -71.395 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -662.577927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.577927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.680217 (E_RNA) where: Base-Base interactions energy: -435.063 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.283 local terms energy: -227.334436 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -52.916 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: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -616.478056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.478056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.977455 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.886 local terms energy: -223.772565 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -496.265204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.265204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.638840 (E_RNA) where: Base-Base interactions energy: -307.467 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.769 local terms energy: -188.402383 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -40.452 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: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -491.229722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.229722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.790330 (E_RNA) where: Base-Base interactions energy: -313.793 where: short stacking energy: -139.958 Base-Backbone interact. energy: -2.785 local terms energy: -175.211769 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -488.485246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.485246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.763158 (E_RNA) where: Base-Base interactions energy: -317.069 where: short stacking energy: -144.439 Base-Backbone interact. energy: 2.216 local terms energy: -174.910097 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 1.278 (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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -434.054806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.054806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.785199 (E_RNA) where: Base-Base interactions energy: -262.494 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.206 local terms energy: -172.085494 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -315.531800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.531800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.169773 (E_RNA) where: Base-Base interactions energy: -172.026 where: short stacking energy: -83.625 Base-Backbone interact. energy: 0.335 local terms energy: -148.478365 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 4.638 (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: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -783.390285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.390285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.442067 (E_RNA) where: Base-Base interactions energy: -525.131 where: short stacking energy: -243.310 Base-Backbone interact. energy: -1.368 local terms energy: -256.942925 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -69.449 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -797.027525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.027525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.280233 (E_RNA) where: Base-Base interactions energy: -556.142 where: short stacking energy: -232.572 Base-Backbone interact. energy: 0.887 local terms energy: -242.025774 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -65.090 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: 323 Temperature: 1.000000 Total energy: -743.114357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.114357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.724105 (E_RNA) where: Base-Base interactions energy: -492.316 where: short stacking energy: -203.977 Base-Backbone interact. energy: -1.030 local terms energy: -250.377427 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -651.774323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.774323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.566059 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -183.183 Base-Backbone interact. energy: -0.589 local terms energy: -215.704720 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -614.566462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.566462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.709693 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -175.903 Base-Backbone interact. energy: -0.216 local terms energy: -215.760478 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -511.883099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.883099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.883464 (E_RNA) where: Base-Base interactions energy: -326.432 where: short stacking energy: -153.318 Base-Backbone interact. energy: 2.602 local terms energy: -189.053631 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -490.570316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.570316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.679821 (E_RNA) where: Base-Base interactions energy: -298.230 where: short stacking energy: -123.962 Base-Backbone interact. energy: -1.287 local terms energy: -191.162400 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -28.414 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: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -466.915679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.915679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.063805 (E_RNA) where: Base-Base interactions energy: -297.663 where: short stacking energy: -118.421 Base-Backbone interact. energy: 1.240 local terms energy: -170.640023 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -24.898 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: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -436.393050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.393050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.975745 (E_RNA) where: Base-Base interactions energy: -255.177 where: short stacking energy: -103.072 Base-Backbone interact. energy: -1.693 local terms energy: -180.104941 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -311.491153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.491153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.690797 (E_RNA) where: Base-Base interactions energy: -169.464 where: short stacking energy: -65.145 Base-Backbone interact. energy: -2.202 local terms energy: -141.024908 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -799.489998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.489998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.797708 (E_RNA) where: Base-Base interactions energy: -552.970 where: short stacking energy: -228.930 Base-Backbone interact. energy: -0.305 local terms energy: -246.522608 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -762.967728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.967728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.081692 (E_RNA) where: Base-Base interactions energy: -510.800 where: short stacking energy: -224.288 Base-Backbone interact. energy: -1.703 local terms energy: -250.579388 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -65.099 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -783.193589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.193589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.493843 (E_RNA) where: Base-Base interactions energy: -538.475 where: short stacking energy: -248.410 Base-Backbone interact. energy: -0.337 local terms energy: -244.681544 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -72.720 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: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -664.908040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.908040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.482630 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -194.940 Base-Backbone interact. energy: -0.808 local terms energy: -228.087399 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -56.484 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -590.748403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.748403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.928966 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -177.312 Base-Backbone interact. energy: -1.967 local terms energy: -195.573655 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -49.984 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -541.209794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.209794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.603947 (E_RNA) where: Base-Base interactions energy: -322.352 where: short stacking energy: -154.096 Base-Backbone interact. energy: 0.012 local terms energy: -219.263669 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -43.440 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: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -479.567340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.567340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.625641 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -114.923 Base-Backbone interact. energy: 0.020 local terms energy: -180.008461 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -26.185 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: 324 Temperature: 1.250000 Total energy: -478.853331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.853331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.982692 (E_RNA) where: Base-Base interactions energy: -320.030 where: short stacking energy: -132.372 Base-Backbone interact. energy: 6.741 local terms energy: -165.694176 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -29.766 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: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -397.970729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.970729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.705569 (E_RNA) where: Base-Base interactions energy: -213.902 where: short stacking energy: -86.065 Base-Backbone interact. energy: 0.169 local terms energy: -186.971796 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -314.732742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.732742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.908842 (E_RNA) where: Base-Base interactions energy: -172.849 where: short stacking energy: -81.939 Base-Backbone interact. energy: -1.974 local terms energy: -141.085649 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -806.835804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.835804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.227832 (E_RNA) where: Base-Base interactions energy: -543.056 where: short stacking energy: -223.335 Base-Backbone interact. energy: -2.248 local terms energy: -261.923118 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -756.903396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.903396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.414854 (E_RNA) where: Base-Base interactions energy: -506.744 where: short stacking energy: -208.506 Base-Backbone interact. energy: -0.074 local terms energy: -250.596518 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -60.600 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -756.655591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.655591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.268356 (E_RNA) where: Base-Base interactions energy: -522.427 where: short stacking energy: -231.963 Base-Backbone interact. energy: -0.878 local terms energy: -233.964180 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -68.466 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -646.747253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.747253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.750337 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -192.705 Base-Backbone interact. energy: -1.008 local terms energy: -211.755144 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -49.644 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -609.144575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.144575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.378320 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -175.184 Base-Backbone interact. energy: -0.252 local terms energy: -208.923632 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -51.604 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -491.335108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.335108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.435387 (E_RNA) where: Base-Base interactions energy: -314.257 where: short stacking energy: -149.947 Base-Backbone interact. energy: 1.893 local terms energy: -179.072113 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -22.571 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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -492.565985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.565985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.092822 (E_RNA) where: Base-Base interactions energy: -321.464 where: short stacking energy: -150.071 Base-Backbone interact. energy: 1.315 local terms energy: -172.943587 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -434.091219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.091219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.974768 (E_RNA) where: Base-Base interactions energy: -269.152 where: short stacking energy: -125.057 Base-Backbone interact. energy: -1.208 local terms energy: -164.615625 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -446.427003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.427003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.431620 (E_RNA) where: Base-Base interactions energy: -283.734 where: short stacking energy: -124.105 Base-Backbone interact. energy: -0.967 local terms energy: -162.730871 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -19.101 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -347.309199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.309199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.331818 (E_RNA) where: Base-Base interactions energy: -202.234 where: short stacking energy: -104.691 Base-Backbone interact. energy: -2.014 local terms energy: -146.084080 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -802.644598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.644598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.816066 (E_RNA) where: Base-Base interactions energy: -560.688 where: short stacking energy: -235.865 Base-Backbone interact. energy: -1.034 local terms energy: -241.094094 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -61.555 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: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -763.505910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.505910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.715428 (E_RNA) where: Base-Base interactions energy: -510.335 where: short stacking energy: -218.414 Base-Backbone interact. energy: -2.553 local terms energy: -250.827206 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -72.365 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -747.391213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.391213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.453179 (E_RNA) where: Base-Base interactions energy: -509.294 where: short stacking energy: -237.378 Base-Backbone interact. energy: -0.655 local terms energy: -237.504849 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -680.802597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.802597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.922859 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -186.359 Base-Backbone interact. energy: 1.632 local terms energy: -237.329972 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -593.309221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.744146 (E_RNA) where: Base-Base interactions energy: -384.202 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.280 local terms energy: -209.261761 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -494.469733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.469733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.039436 (E_RNA) where: Base-Base interactions energy: -296.070 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.426 local terms energy: -198.544170 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -481.080381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.080381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.474661 (E_RNA) where: Base-Base interactions energy: -289.954 where: short stacking energy: -131.159 Base-Backbone interact. energy: -1.106 local terms energy: -190.414535 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -445.071466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.071466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.336635 (E_RNA) where: Base-Base interactions energy: -264.240 where: short stacking energy: -104.013 Base-Backbone interact. energy: -2.390 local terms energy: -178.706687 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -23.243 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: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -441.603606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.603606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.854128 (E_RNA) where: Base-Base interactions energy: -265.091 where: short stacking energy: -113.776 Base-Backbone interact. energy: -1.266 local terms energy: -175.497605 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -361.672163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.672163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.390939 (E_RNA) where: Base-Base interactions energy: -211.486 where: short stacking energy: -103.105 Base-Backbone interact. energy: -1.011 local terms energy: -151.893753 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -810.052541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.052541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.342636 (E_RNA) where: Base-Base interactions energy: -557.244 where: short stacking energy: -233.236 Base-Backbone interact. energy: -0.807 local terms energy: -252.291500 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -762.141256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.141256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.230761 (E_RNA) where: Base-Base interactions energy: -501.162 where: short stacking energy: -219.024 Base-Backbone interact. energy: 0.407 local terms energy: -262.476211 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -61.208 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -731.474904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.474904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.261390 (E_RNA) where: Base-Base interactions energy: -480.804 where: short stacking energy: -232.061 Base-Backbone interact. energy: 0.457 local terms energy: -251.914690 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -63.944 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: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -690.498805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.498805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.598981 (E_RNA) where: Base-Base interactions energy: -463.237 where: short stacking energy: -183.419 Base-Backbone interact. energy: 2.366 local terms energy: -230.727876 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -586.426069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.426069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912729 (E_RNA) where: Base-Base interactions energy: -378.741 where: short stacking energy: -158.606 Base-Backbone interact. energy: -1.263 local terms energy: -206.909161 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -477.449490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.449490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.630909 (E_RNA) where: Base-Base interactions energy: -282.530 where: short stacking energy: -130.146 Base-Backbone interact. energy: -0.522 local terms energy: -194.578733 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -33.336 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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -502.815162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.815162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.101354 (E_RNA) where: Base-Base interactions energy: -306.333 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.733 local terms energy: -196.035159 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -29.421 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: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -457.238463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.238463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.712691 (E_RNA) where: Base-Base interactions energy: -282.691 where: short stacking energy: -126.175 Base-Backbone interact. energy: -0.505 local terms energy: -175.516902 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 1.474 (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: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -437.973491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.973491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.978968 (E_RNA) where: Base-Base interactions energy: -276.161 where: short stacking energy: -124.908 Base-Backbone interact. energy: -1.362 local terms energy: -161.455839 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -315.028130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.028130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.683357 (E_RNA) where: Base-Base interactions energy: -161.669 where: short stacking energy: -84.656 Base-Backbone interact. energy: -0.629 local terms energy: -161.385551 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -804.602391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.602391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.690758 (E_RNA) where: Base-Base interactions energy: -546.973 where: short stacking energy: -216.079 Base-Backbone interact. energy: 3.604 local terms energy: -261.321813 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -65.888 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: 328 Temperature: 0.950000 Total energy: -769.967590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.967590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.621903 (E_RNA) where: Base-Base interactions energy: -510.193 where: short stacking energy: -227.838 Base-Backbone interact. energy: -0.185 local terms energy: -260.243934 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -69.955 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -695.738158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.738158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.618932 (E_RNA) where: Base-Base interactions energy: -465.662 where: short stacking energy: -199.403 Base-Backbone interact. energy: -0.720 local terms energy: -230.237533 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -709.270953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.270953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.523221 (E_RNA) where: Base-Base interactions energy: -476.708 where: short stacking energy: -202.947 Base-Backbone interact. energy: -0.924 local terms energy: -231.891528 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -60.655 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: 328 Temperature: 1.100000 Total energy: -489.758708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.758708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.218647 (E_RNA) where: Base-Base interactions energy: -309.672 where: short stacking energy: -139.546 Base-Backbone interact. energy: -0.645 local terms energy: -179.901656 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -32.541 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: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -581.294740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.903499 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -162.237 Base-Backbone interact. energy: 0.065 local terms energy: -180.639016 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -35.357 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -466.492324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.492324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.749742 (E_RNA) where: Base-Base interactions energy: -277.354 where: short stacking energy: -134.691 Base-Backbone interact. energy: 0.639 local terms energy: -190.034386 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -27.520 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: 328 Temperature: 1.250000 Total energy: -453.758863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.758863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.680923 (E_RNA) where: Base-Base interactions energy: -281.634 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.871 local terms energy: -172.176449 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -426.371370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.371370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.493869 (E_RNA) where: Base-Base interactions energy: -266.110 where: short stacking energy: -110.485 Base-Backbone interact. energy: -0.700 local terms energy: -159.684206 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -12.820 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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -308.009867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.009867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.864567 (E_RNA) where: Base-Base interactions energy: -158.242 where: short stacking energy: -84.332 Base-Backbone interact. energy: -0.565 local terms energy: -151.057658 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: 0.538 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -816.855557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.855557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.600291 (E_RNA) where: Base-Base interactions energy: -561.165 where: short stacking energy: -237.589 Base-Backbone interact. energy: 0.580 local terms energy: -257.014823 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -66.264 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -770.189531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.189531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.869202 (E_RNA) where: Base-Base interactions energy: -527.921 where: short stacking energy: -229.771 Base-Backbone interact. energy: 5.056 local terms energy: -248.004761 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -66.121 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: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -684.234695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.234695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.024479 (E_RNA) where: Base-Base interactions energy: -450.846 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.724 local terms energy: -233.453607 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -52.091 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: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -708.868838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.868838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.280112 (E_RNA) where: Base-Base interactions energy: -473.222 where: short stacking energy: -202.311 Base-Backbone interact. energy: 4.061 local terms energy: -240.119439 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -556.471819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.471819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.133417 (E_RNA) where: Base-Base interactions energy: -350.528 where: short stacking energy: -150.434 Base-Backbone interact. energy: 1.657 local terms energy: -208.261992 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -31.206 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: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -629.013625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.013625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.683803 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -186.066 Base-Backbone interact. energy: 2.176 local terms energy: -216.670630 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -481.418556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.418556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.652768 (E_RNA) where: Base-Base interactions energy: -282.114 where: short stacking energy: -124.480 Base-Backbone interact. energy: 3.115 local terms energy: -202.653560 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -29.325 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: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -478.072976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.072976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.700685 (E_RNA) where: Base-Base interactions energy: -300.173 where: short stacking energy: -130.611 Base-Backbone interact. energy: 0.363 local terms energy: -178.889798 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -27.350 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: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -420.851686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.851686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.385984 (E_RNA) where: Base-Base interactions energy: -259.465 where: short stacking energy: -125.859 Base-Backbone interact. energy: 0.173 local terms energy: -162.093539 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -30.355 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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -322.877001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.877001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.964418 (E_RNA) where: Base-Base interactions energy: -174.261 where: short stacking energy: -78.791 Base-Backbone interact. energy: -2.202 local terms energy: -147.500598 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -813.917604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.917604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.356646 (E_RNA) where: Base-Base interactions energy: -567.014 where: short stacking energy: -228.828 Base-Backbone interact. energy: 0.190 local terms energy: -247.532678 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -61.476 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -783.797792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.797792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.994964 (E_RNA) where: Base-Base interactions energy: -526.371 where: short stacking energy: -233.244 Base-Backbone interact. energy: 4.101 local terms energy: -261.724927 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -71.031 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -733.264101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.264101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.830533 (E_RNA) where: Base-Base interactions energy: -490.473 where: short stacking energy: -218.127 Base-Backbone interact. energy: -1.464 local terms energy: -241.894138 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -651.948705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.948705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.380124 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -195.247 Base-Backbone interact. energy: -0.234 local terms energy: -211.995207 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -46.173 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: 330 Temperature: 1.100000 Total energy: -645.217289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.217289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.138704 (E_RNA) where: Base-Base interactions energy: -425.342 where: short stacking energy: -177.491 Base-Backbone interact. energy: -0.649 local terms energy: -220.147594 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -546.029337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.029337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.418138 (E_RNA) where: Base-Base interactions energy: -346.113 where: short stacking energy: -139.794 Base-Backbone interact. energy: -1.042 local terms energy: -199.262973 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -36.935 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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -486.886000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.886000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.980162 (E_RNA) where: Base-Base interactions energy: -300.498 where: short stacking energy: -146.012 Base-Backbone interact. energy: -0.532 local terms energy: -185.950417 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -31.610 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: 330 Temperature: 1.250000 Total energy: -477.024287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.024287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.252758 (E_RNA) where: Base-Base interactions energy: -311.725 where: short stacking energy: -121.614 Base-Backbone interact. energy: -1.175 local terms energy: -164.352671 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -436.164255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.164255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.714126 (E_RNA) where: Base-Base interactions energy: -269.264 where: short stacking energy: -124.286 Base-Backbone interact. energy: 0.304 local terms energy: -167.754137 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -26.722 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: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -307.681923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.681923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.786721 (E_RNA) where: Base-Base interactions energy: -179.971 where: short stacking energy: -79.213 Base-Backbone interact. energy: -0.277 local terms energy: -134.539137 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -808.974587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.974587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.820958 (E_RNA) where: Base-Base interactions energy: -564.340 where: short stacking energy: -220.473 Base-Backbone interact. energy: 0.672 local terms energy: -246.152553 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -66.124 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -772.339451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.339451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.561795 (E_RNA) where: Base-Base interactions energy: -529.132 where: short stacking energy: -244.353 Base-Backbone interact. energy: -1.947 local terms energy: -241.482341 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -73.074 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: 331 Temperature: 1.000000 Total energy: -723.606864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.606864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.970211 (E_RNA) where: Base-Base interactions energy: -489.868 where: short stacking energy: -209.672 Base-Backbone interact. energy: -0.412 local terms energy: -234.690323 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -671.980360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.980360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.798441 (E_RNA) where: Base-Base interactions energy: -438.520 where: short stacking energy: -178.156 Base-Backbone interact. energy: -0.486 local terms energy: -233.792259 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -52.051 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: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -634.432397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.432397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.682217 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.289 local terms energy: -208.278246 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -49.877 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: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -500.439049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.439049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.702520 (E_RNA) where: Base-Base interactions energy: -304.363 where: short stacking energy: -135.898 Base-Backbone interact. energy: -0.618 local terms energy: -195.721699 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -35.688 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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -490.403863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.545337 (E_RNA) where: Base-Base interactions energy: -308.208 where: short stacking energy: -155.882 Base-Backbone interact. energy: 0.337 local terms energy: -182.674538 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -32.728 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -464.475877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.475877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.993431 (E_RNA) where: Base-Base interactions energy: -291.838 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.380 local terms energy: -172.775017 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -25.710 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -420.971957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.971957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.315809 (E_RNA) where: Base-Base interactions energy: -241.484 where: short stacking energy: -111.391 Base-Backbone interact. energy: -0.369 local terms energy: -180.463660 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -342.387884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.387884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.668421 (E_RNA) where: Base-Base interactions energy: -183.701 where: short stacking energy: -102.220 Base-Backbone interact. energy: -2.723 local terms energy: -159.244830 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 3.281 (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: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -813.970716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.970716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.096198 (E_RNA) where: Base-Base interactions energy: -574.579 where: short stacking energy: -222.147 Base-Backbone interact. energy: 1.126 local terms energy: -241.642546 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -60.089 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -767.327714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.327714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.259446 (E_RNA) where: Base-Base interactions energy: -519.689 where: short stacking energy: -234.951 Base-Backbone interact. energy: 0.386 local terms energy: -248.956102 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -69.454 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -725.493356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.493356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.914278 (E_RNA) where: Base-Base interactions energy: -481.741 where: short stacking energy: -209.396 Base-Backbone interact. energy: 0.134 local terms energy: -244.307097 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -54.388 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -675.875120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.875120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.956623 (E_RNA) where: Base-Base interactions energy: -463.286 where: short stacking energy: -204.429 Base-Backbone interact. energy: -0.567 local terms energy: -212.103515 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -61.573 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -631.692640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.692640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.295885 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -176.362 Base-Backbone interact. energy: -1.388 local terms energy: -211.127457 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -517.259107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.259107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.609263 (E_RNA) where: Base-Base interactions energy: -323.284 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.942 local terms energy: -193.382982 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -462.081055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.081055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.525671 (E_RNA) where: Base-Base interactions energy: -278.598 where: short stacking energy: -129.078 Base-Backbone interact. energy: 0.764 local terms energy: -184.692001 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -462.913058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.913058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.073758 (E_RNA) where: Base-Base interactions energy: -269.744 where: short stacking energy: -124.774 Base-Backbone interact. energy: 0.660 local terms energy: -194.989645 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -435.053230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.053230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.810697 (E_RNA) where: Base-Base interactions energy: -265.328 where: short stacking energy: -124.003 Base-Backbone interact. energy: 0.466 local terms energy: -170.948900 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -340.443651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.443651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.221874 (E_RNA) where: Base-Base interactions energy: -207.672 where: short stacking energy: -93.210 Base-Backbone interact. energy: -0.488 local terms energy: -136.061986 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -813.666378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.666378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.994537 (E_RNA) where: Base-Base interactions energy: -558.173 where: short stacking energy: -235.223 Base-Backbone interact. energy: -0.775 local terms energy: -255.046460 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -65.168 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: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -775.872536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.872536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.541651 (E_RNA) where: Base-Base interactions energy: -508.050 where: short stacking energy: -221.093 Base-Backbone interact. energy: -0.494 local terms energy: -267.997974 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -65.979 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -733.359506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.359506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.954780 (E_RNA) where: Base-Base interactions energy: -494.804 where: short stacking energy: -227.397 Base-Backbone interact. energy: 1.111 local terms energy: -240.262193 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -63.255 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -663.622604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.622604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.701386 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -176.807 Base-Backbone interact. energy: 0.243 local terms energy: -230.690334 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -52.731 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: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -659.699278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.699278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.008539 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -180.739 Base-Backbone interact. energy: 0.331 local terms energy: -224.530419 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -508.625275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.625275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.648189 (E_RNA) where: Base-Base interactions energy: -319.005 where: short stacking energy: -147.522 Base-Backbone interact. energy: -1.883 local terms energy: -188.759745 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -498.080973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.080973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.177281 (E_RNA) where: Base-Base interactions energy: -300.685 where: short stacking energy: -137.439 Base-Backbone interact. energy: -1.086 local terms energy: -196.406826 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -444.057608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.057608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.705542 (E_RNA) where: Base-Base interactions energy: -271.756 where: short stacking energy: -123.037 Base-Backbone interact. energy: -1.576 local terms energy: -171.373065 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -437.660571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.660571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.714344 (E_RNA) where: Base-Base interactions energy: -275.144 where: short stacking energy: -110.332 Base-Backbone interact. energy: 5.847 local terms energy: -168.417118 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -18.394 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: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -313.827258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.827258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.565606 (E_RNA) where: Base-Base interactions energy: -167.436 where: short stacking energy: -79.685 Base-Backbone interact. energy: -1.021 local terms energy: -147.108366 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -824.009681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.009681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.557397 (E_RNA) where: Base-Base interactions energy: -577.439 where: short stacking energy: -240.435 Base-Backbone interact. energy: -1.899 local terms energy: -245.219001 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -63.408 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -761.977150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.977150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.652538 (E_RNA) where: Base-Base interactions energy: -512.491 where: short stacking energy: -220.868 Base-Backbone interact. energy: -1.188 local terms energy: -248.973308 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -729.310144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.310144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.883689 (E_RNA) where: Base-Base interactions energy: -485.310 where: short stacking energy: -212.727 Base-Backbone interact. energy: 4.176 local terms energy: -248.749611 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -66.880 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -690.114745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.114745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.550742 (E_RNA) where: Base-Base interactions energy: -466.999 where: short stacking energy: -208.215 Base-Backbone interact. energy: -0.893 local terms energy: -222.659591 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -58.106 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -627.881266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.881266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.736186 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.899 local terms energy: -205.325391 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -510.722540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.722540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.062792 (E_RNA) where: Base-Base interactions energy: -308.118 where: short stacking energy: -126.053 Base-Backbone interact. energy: -1.320 local terms energy: -202.625041 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -493.881354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.881354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.925223 (E_RNA) where: Base-Base interactions energy: -298.727 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.366 local terms energy: -194.831910 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -38.223 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: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -458.890048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.890048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.986413 (E_RNA) where: Base-Base interactions energy: -291.069 where: short stacking energy: -129.585 Base-Backbone interact. energy: -0.358 local terms energy: -168.559558 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -439.593314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.593314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.182207 (E_RNA) where: Base-Base interactions energy: -270.252 where: short stacking energy: -109.545 Base-Backbone interact. energy: -0.318 local terms energy: -169.612734 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -371.876014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.876014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.912968 (E_RNA) where: Base-Base interactions energy: -219.221 where: short stacking energy: -92.721 Base-Backbone interact. energy: -2.251 local terms energy: -150.441391 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -15.019 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -792.140852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.140852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.371001 (E_RNA) where: Base-Base interactions energy: -539.827 where: short stacking energy: -212.056 Base-Backbone interact. energy: -1.202 local terms energy: -251.342075 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -63.143 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: 335 Temperature: 0.950000 Total energy: -780.747249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.747249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.414564 (E_RNA) where: Base-Base interactions energy: -522.342 where: short stacking energy: -237.576 Base-Backbone interact. energy: 0.280 local terms energy: -259.352623 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -69.061 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -734.888235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.888235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.353080 (E_RNA) where: Base-Base interactions energy: -506.834 where: short stacking energy: -227.746 Base-Backbone interact. energy: -0.684 local terms energy: -227.834826 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -60.199 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -660.553624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.553624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.377563 (E_RNA) where: Base-Base interactions energy: -443.887 where: short stacking energy: -180.575 Base-Backbone interact. energy: 0.520 local terms energy: -218.011273 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -656.568907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.568907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.046660 (E_RNA) where: Base-Base interactions energy: -433.001 where: short stacking energy: -195.948 Base-Backbone interact. energy: -0.008 local terms energy: -224.037847 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -53.411 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: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -518.903498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.903498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.637431 (E_RNA) where: Base-Base interactions energy: -341.528 where: short stacking energy: -140.674 Base-Backbone interact. energy: -1.532 local terms energy: -176.577995 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -441.824509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.824509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.315720 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -130.407 Base-Backbone interact. energy: 0.628 local terms energy: -172.555304 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -454.579962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.579962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.943648 (E_RNA) where: Base-Base interactions energy: -274.966 where: short stacking energy: -126.475 Base-Backbone interact. energy: -0.067 local terms energy: -180.909894 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 1.364 (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: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -442.093431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.093431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.557895 (E_RNA) where: Base-Base interactions energy: -279.404 where: short stacking energy: -126.853 Base-Backbone interact. energy: 0.237 local terms energy: -164.391356 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -351.463959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.463959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.263418 (E_RNA) where: Base-Base interactions energy: -200.856 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.001 local terms energy: -155.406915 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -787.099516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.099516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.540720 (E_RNA) where: Base-Base interactions energy: -545.084 where: short stacking energy: -206.714 Base-Backbone interact. energy: -1.208 local terms energy: -241.247935 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -56.743 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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -790.435348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.435348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.079834 (E_RNA) where: Base-Base interactions energy: -538.511 where: short stacking energy: -241.227 Base-Backbone interact. energy: 0.914 local terms energy: -253.482822 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -67.495 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: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -751.655481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.655481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.604875 (E_RNA) where: Base-Base interactions energy: -509.981 where: short stacking energy: -209.814 Base-Backbone interact. energy: 0.714 local terms energy: -243.337910 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -67.114 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -653.196594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.196594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.037715 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -191.262 Base-Backbone interact. energy: 0.346 local terms energy: -226.153975 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -678.716613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.716613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.165169 (E_RNA) where: Base-Base interactions energy: -450.589 where: short stacking energy: -203.916 Base-Backbone interact. energy: -1.275 local terms energy: -227.301520 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -60.736 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -510.580767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.580767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.032438 (E_RNA) where: Base-Base interactions energy: -308.888 where: short stacking energy: -141.297 Base-Backbone interact. energy: -1.381 local terms energy: -200.763879 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -38.380 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: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -502.776546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.776546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.886766 (E_RNA) where: Base-Base interactions energy: -309.837 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.886 local terms energy: -192.162829 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -30.551 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: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -452.516380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.516380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.795866 (E_RNA) where: Base-Base interactions energy: -280.899 where: short stacking energy: -133.409 Base-Backbone interact. energy: -1.743 local terms energy: -170.154044 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -21.292 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -412.251056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.251056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.759156 (E_RNA) where: Base-Base interactions energy: -250.619 where: short stacking energy: -103.335 Base-Backbone interact. energy: -1.140 local terms energy: -160.999942 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -23.238 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: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -360.368116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.368116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.862355 (E_RNA) where: Base-Base interactions energy: -226.839 where: short stacking energy: -109.811 Base-Backbone interact. energy: 2.570 local terms energy: -136.592936 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -17.298 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: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -814.407550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.407550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.900005 (E_RNA) where: Base-Base interactions energy: -561.754 where: short stacking energy: -239.478 Base-Backbone interact. energy: -1.522 local terms energy: -251.623801 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -68.155 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -770.912832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.912832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.052249 (E_RNA) where: Base-Base interactions energy: -507.072 where: short stacking energy: -236.440 Base-Backbone interact. energy: -0.759 local terms energy: -263.221205 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -72.282 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: 337 Temperature: 1.000000 Total energy: -736.806170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.806170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.609499 (E_RNA) where: Base-Base interactions energy: -483.937 where: short stacking energy: -204.336 Base-Backbone interact. energy: -0.202 local terms energy: -253.470854 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -653.293286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.293286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.447178 (E_RNA) where: Base-Base interactions energy: -429.328 where: short stacking energy: -177.980 Base-Backbone interact. energy: -0.495 local terms energy: -224.623794 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -615.560857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.560857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.976986 (E_RNA) where: Base-Base interactions energy: -407.751 where: short stacking energy: -161.873 Base-Backbone interact. energy: 2.753 local terms energy: -210.979032 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -497.051059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.233522 (E_RNA) where: Base-Base interactions energy: -327.252 where: short stacking energy: -138.025 Base-Backbone interact. energy: 0.179 local terms energy: -170.159877 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -26.207 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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -528.353216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.353216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.712453 (E_RNA) where: Base-Base interactions energy: -344.591 where: short stacking energy: -141.129 Base-Backbone interact. energy: 1.361 local terms energy: -185.482786 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -30.533 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: 337 Temperature: 1.250000 Total energy: -444.011542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.011542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.424147 (E_RNA) where: Base-Base interactions energy: -272.401 where: short stacking energy: -120.847 Base-Backbone interact. energy: 0.098 local terms energy: -172.120293 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -420.827815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.827815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.959501 (E_RNA) where: Base-Base interactions energy: -257.355 where: short stacking energy: -108.817 Base-Backbone interact. energy: 2.033 local terms energy: -165.638196 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -31.268 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: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -356.013726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.013726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.433755 (E_RNA) where: Base-Base interactions energy: -205.551 where: short stacking energy: -83.037 Base-Backbone interact. energy: -0.747 local terms energy: -150.135161 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -7.209 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: 338 Temperature: 0.900000 Total energy: -797.876720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.876720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.985466 (E_RNA) where: Base-Base interactions energy: -552.295 where: short stacking energy: -217.400 Base-Backbone interact. energy: -1.240 local terms energy: -244.449704 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -770.334165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.334165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.802865 (E_RNA) where: Base-Base interactions energy: -515.906 where: short stacking energy: -245.718 Base-Backbone interact. energy: -0.617 local terms energy: -254.279781 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -738.287526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.287526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.647090 (E_RNA) where: Base-Base interactions energy: -503.814 where: short stacking energy: -221.059 Base-Backbone interact. energy: -0.229 local terms energy: -234.603822 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -59.683 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: 338 Temperature: 1.050000 Total energy: -683.547915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.547915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.825037 (E_RNA) where: Base-Base interactions energy: -450.529 where: short stacking energy: -205.438 Base-Backbone interact. energy: -1.711 local terms energy: -231.585525 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -55.473 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: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -622.815783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.815783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.547709 (E_RNA) where: Base-Base interactions energy: -427.610 where: short stacking energy: -183.874 Base-Backbone interact. energy: 0.731 local terms energy: -196.668642 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -537.300297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.300297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943640 (E_RNA) where: Base-Base interactions energy: -346.444 where: short stacking energy: -166.126 Base-Backbone interact. energy: -1.017 local terms energy: -190.482722 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -482.952759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.952759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.317689 (E_RNA) where: Base-Base interactions energy: -313.939 where: short stacking energy: -141.885 Base-Backbone interact. energy: 0.975 local terms energy: -170.353912 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -23.701 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -450.678864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.678864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.147691 (E_RNA) where: Base-Base interactions energy: -269.811 where: short stacking energy: -116.045 Base-Backbone interact. energy: -2.534 local terms energy: -179.801841 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -402.199161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.199161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.402663 (E_RNA) where: Base-Base interactions energy: -236.930 where: short stacking energy: -107.442 Base-Backbone interact. energy: -0.095 local terms energy: -167.376964 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -334.020661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.020661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.902689 (E_RNA) where: Base-Base interactions energy: -195.118 where: short stacking energy: -89.233 Base-Backbone interact. energy: -1.303 local terms energy: -138.481486 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -11.785 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: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -805.846271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.846271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.014661 (E_RNA) where: Base-Base interactions energy: -558.161 where: short stacking energy: -218.877 Base-Backbone interact. energy: -1.943 local terms energy: -245.910796 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -59.716 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -782.116940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.116940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.188605 (E_RNA) where: Base-Base interactions energy: -524.402 where: short stacking energy: -234.574 Base-Backbone interact. energy: -0.803 local terms energy: -256.984033 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -67.682 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -736.284637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.284637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.099686 (E_RNA) where: Base-Base interactions energy: -479.744 where: short stacking energy: -220.794 Base-Backbone interact. energy: 2.513 local terms energy: -259.868940 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -664.021505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.021505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.340799 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -172.752 Base-Backbone interact. energy: -1.472 local terms energy: -221.717289 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -43.193 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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -644.454086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.454086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.612185 (E_RNA) where: Base-Base interactions energy: -408.120 where: short stacking energy: -169.910 Base-Backbone interact. energy: -1.570 local terms energy: -234.922332 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -48.016 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: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -509.557025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.557025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.739921 (E_RNA) where: Base-Base interactions energy: -318.033 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.710 local terms energy: -190.997441 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -27.593 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: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -490.321574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.321574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.498037 (E_RNA) where: Base-Base interactions energy: -295.877 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.774 local terms energy: -193.847280 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -37.130 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -425.774080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.774080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.357266 (E_RNA) where: Base-Base interactions energy: -253.186 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.811 local terms energy: -172.359754 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -25.552 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: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -446.487107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.487107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.763424 (E_RNA) where: Base-Base interactions energy: -271.982 where: short stacking energy: -103.260 Base-Backbone interact. energy: 2.869 local terms energy: -177.650076 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -355.197874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.197874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.561835 (E_RNA) where: Base-Base interactions energy: -202.686 where: short stacking energy: -98.803 Base-Backbone interact. energy: -1.478 local terms energy: -151.398057 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -9.676 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: 340 Temperature: 0.900000 Total energy: -810.475331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.475331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.035007 (E_RNA) where: Base-Base interactions energy: -566.615 where: short stacking energy: -218.733 Base-Backbone interact. energy: -2.102 local terms energy: -242.318114 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -778.851609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.851609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.293066 (E_RNA) where: Base-Base interactions energy: -514.878 where: short stacking energy: -239.843 Base-Backbone interact. energy: -1.513 local terms energy: -262.902365 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -73.046 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -693.462221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.462221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.494003 (E_RNA) where: Base-Base interactions energy: -459.330 where: short stacking energy: -196.507 Base-Backbone interact. energy: -0.340 local terms energy: -233.823898 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -56.508 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: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -657.093419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.093419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.256488 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -192.806 Base-Backbone interact. energy: -0.521 local terms energy: -212.401515 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -46.921 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -632.612768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.612768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.704000 (E_RNA) where: Base-Base interactions energy: -414.113 where: short stacking energy: -171.260 Base-Backbone interact. energy: 0.272 local terms energy: -218.862483 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.099 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: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -498.339233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.339233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.506055 (E_RNA) where: Base-Base interactions energy: -303.448 where: short stacking energy: -127.625 Base-Backbone interact. energy: -0.255 local terms energy: -194.803470 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -28.425 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -490.013085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.013085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.340882 (E_RNA) where: Base-Base interactions energy: -310.021 where: short stacking energy: -151.320 Base-Backbone interact. energy: 2.667 local terms energy: -182.986955 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -459.085648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.085648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.959860 (E_RNA) where: Base-Base interactions energy: -283.619 where: short stacking energy: -128.107 Base-Backbone interact. energy: 0.305 local terms energy: -176.646259 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -380.319634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.319634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.001087 (E_RNA) where: Base-Base interactions energy: -218.174 where: short stacking energy: -97.173 Base-Backbone interact. energy: -0.636 local terms energy: -162.190395 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -12.889 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -449.777079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.777079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.369257 (E_RNA) where: Base-Base interactions energy: -272.851 where: short stacking energy: -126.791 Base-Backbone interact. energy: 0.557 local terms energy: -178.074797 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -29.962 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: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -803.676733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.676733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.415017 (E_RNA) where: Base-Base interactions energy: -557.260 where: short stacking energy: -213.076 Base-Backbone interact. energy: 0.856 local terms energy: -248.011332 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -767.394888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.394888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.230975 (E_RNA) where: Base-Base interactions energy: -496.557 where: short stacking energy: -224.750 Base-Backbone interact. energy: -3.866 local terms energy: -267.808277 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -70.163 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -730.802134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.802134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.215031 (E_RNA) where: Base-Base interactions energy: -472.831 where: short stacking energy: -214.185 Base-Backbone interact. energy: 0.948 local terms energy: -259.332204 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -66.450 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -671.144554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.144554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.517201 (E_RNA) where: Base-Base interactions energy: -457.527 where: short stacking energy: -202.960 Base-Backbone interact. energy: -0.374 local terms energy: -213.616493 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -57.451 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: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -644.310347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.310347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.146675 (E_RNA) where: Base-Base interactions energy: -417.395 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.286 local terms energy: -227.466102 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -507.316765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.316765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.540872 (E_RNA) where: Base-Base interactions energy: -307.691 where: short stacking energy: -149.212 Base-Backbone interact. energy: -1.275 local terms energy: -198.574379 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -503.163677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.163677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.337808 (E_RNA) where: Base-Base interactions energy: -322.679 where: short stacking energy: -134.689 Base-Backbone interact. energy: 1.209 local terms energy: -181.867605 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -37.256 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -440.855393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.855393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.431713 (E_RNA) where: Base-Base interactions energy: -265.769 where: short stacking energy: -117.460 Base-Backbone interact. energy: -0.587 local terms energy: -175.076197 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -354.057832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.057832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.280871 (E_RNA) where: Base-Base interactions energy: -197.293 where: short stacking energy: -104.213 Base-Backbone interact. energy: -0.732 local terms energy: -156.255755 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -10.212 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -432.719523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.719523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.555504 (E_RNA) where: Base-Base interactions energy: -282.394 where: short stacking energy: -117.954 Base-Backbone interact. energy: 0.723 local terms energy: -151.884484 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -807.555814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.555814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.625963 (E_RNA) where: Base-Base interactions energy: -552.096 where: short stacking energy: -229.045 Base-Backbone interact. energy: -0.695 local terms energy: -254.834422 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -63.640 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -765.668640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.668640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.862619 (E_RNA) where: Base-Base interactions energy: -522.476 where: short stacking energy: -218.674 Base-Backbone interact. energy: -0.284 local terms energy: -243.102559 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -67.729 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -708.556478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.556478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.277388 (E_RNA) where: Base-Base interactions energy: -472.565 where: short stacking energy: -216.703 Base-Backbone interact. energy: -0.897 local terms energy: -236.815487 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -670.110120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.110120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.706568 (E_RNA) where: Base-Base interactions energy: -445.095 where: short stacking energy: -196.161 Base-Backbone interact. energy: 2.778 local terms energy: -228.389688 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -608.588598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.588598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.150869 (E_RNA) where: Base-Base interactions energy: -398.063 where: short stacking energy: -149.378 Base-Backbone interact. energy: -1.310 local terms energy: -209.777420 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -38.508 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: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -536.454774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.454774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.732379 (E_RNA) where: Base-Base interactions energy: -358.797 where: short stacking energy: -160.020 Base-Backbone interact. energy: 2.363 local terms energy: -181.298471 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -501.219294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.219294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.708691 (E_RNA) where: Base-Base interactions energy: -309.867 where: short stacking energy: -143.289 Base-Backbone interact. energy: 0.549 local terms energy: -192.390374 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -35.472 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -476.542276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.542276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.854301 (E_RNA) where: Base-Base interactions energy: -316.203 where: short stacking energy: -124.873 Base-Backbone interact. energy: 2.510 local terms energy: -164.161132 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -450.714063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.714063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.533374 (E_RNA) where: Base-Base interactions energy: -265.604 where: short stacking energy: -140.761 Base-Backbone interact. energy: -1.290 local terms energy: -185.639611 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -33.198 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: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -330.731386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.731386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.008619 (E_RNA) where: Base-Base interactions energy: -192.210 where: short stacking energy: -82.539 Base-Backbone interact. energy: 2.077 local terms energy: -140.875249 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: 2.491 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: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -806.927809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.927809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.033197 (E_RNA) where: Base-Base interactions energy: -565.524 where: short stacking energy: -219.795 Base-Backbone interact. energy: -1.290 local terms energy: -240.219242 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -51.919 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -774.334952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.334952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.397219 (E_RNA) where: Base-Base interactions energy: -514.905 where: short stacking energy: -232.110 Base-Backbone interact. energy: -0.524 local terms energy: -258.967484 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -67.974 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: 343 Temperature: 1.000000 Total energy: -732.521914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.521914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.687267 (E_RNA) where: Base-Base interactions energy: -504.741 where: short stacking energy: -238.774 Base-Backbone interact. energy: -0.633 local terms energy: -227.313077 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -65.619 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: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -650.465666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.465666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.582237 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -175.425 Base-Backbone interact. energy: 1.249 local terms energy: -226.875437 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -47.139 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -615.148685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.148685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.240305 (E_RNA) where: Base-Base interactions energy: -408.067 where: short stacking energy: -181.591 Base-Backbone interact. energy: -2.614 local terms energy: -204.559660 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -42.733 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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -524.396299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.396299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.748645 (E_RNA) where: Base-Base interactions energy: -334.029 where: short stacking energy: -145.241 Base-Backbone interact. energy: -1.670 local terms energy: -189.049851 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -29.977 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -476.444766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.444766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.586002 (E_RNA) where: Base-Base interactions energy: -295.249 where: short stacking energy: -133.167 Base-Backbone interact. energy: -0.440 local terms energy: -180.897244 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -34.091 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: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -450.303259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.303259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.043198 (E_RNA) where: Base-Base interactions energy: -268.071 where: short stacking energy: -127.809 Base-Backbone interact. energy: -1.300 local terms energy: -181.672090 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -447.930199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.930199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.547255 (E_RNA) where: Base-Base interactions energy: -276.685 where: short stacking energy: -120.334 Base-Backbone interact. energy: -1.950 local terms energy: -170.912238 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -361.643125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.643125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.835610 (E_RNA) where: Base-Base interactions energy: -214.261 where: short stacking energy: -86.405 Base-Backbone interact. energy: 0.625 local terms energy: -148.199510 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -10.675 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: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -802.529645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.529645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.916295 (E_RNA) where: Base-Base interactions energy: -566.362 where: short stacking energy: -223.004 Base-Backbone interact. energy: -1.594 local terms energy: -234.960062 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -58.248 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -791.215654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.215654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.653909 (E_RNA) where: Base-Base interactions energy: -529.235 where: short stacking energy: -231.624 Base-Backbone interact. energy: -0.065 local terms energy: -262.354149 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -65.263 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -726.033865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.033865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.666004 (E_RNA) where: Base-Base interactions energy: -478.369 where: short stacking energy: -210.131 Base-Backbone interact. energy: 0.335 local terms energy: -248.632623 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -65.961 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -656.288084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.288084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.498365 (E_RNA) where: Base-Base interactions energy: -446.560 where: short stacking energy: -171.125 Base-Backbone interact. energy: 3.851 local terms energy: -213.790071 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -606.951131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.951131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.194473 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.437 local terms energy: -209.533961 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -37.859 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: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -505.682271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.682271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.616190 (E_RNA) where: Base-Base interactions energy: -326.620 where: short stacking energy: -160.145 Base-Backbone interact. energy: 2.435 local terms energy: -182.431212 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -39.548 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -477.064735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.064735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.699550 (E_RNA) where: Base-Base interactions energy: -282.610 where: short stacking energy: -126.655 Base-Backbone interact. energy: 6.092 local terms energy: -201.182181 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -435.632485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.632485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.424395 (E_RNA) where: Base-Base interactions energy: -257.034 where: short stacking energy: -122.392 Base-Backbone interact. energy: 0.653 local terms energy: -180.042788 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -19.086 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -471.496522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.496522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.687860 (E_RNA) where: Base-Base interactions energy: -288.821 where: short stacking energy: -126.041 Base-Backbone interact. energy: -2.362 local terms energy: -180.504101 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -362.237997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.237997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.667398 (E_RNA) where: Base-Base interactions energy: -202.386 where: short stacking energy: -85.749 Base-Backbone interact. energy: 1.182 local terms energy: -161.462554 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -14.388 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: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -796.781637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.781637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.957875 (E_RNA) where: Base-Base interactions energy: -549.219 where: short stacking energy: -231.362 Base-Backbone interact. energy: -0.221 local terms energy: -247.517726 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -766.508914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.508914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.773158 (E_RNA) where: Base-Base interactions energy: -523.889 where: short stacking energy: -228.782 Base-Backbone interact. energy: -0.533 local terms energy: -242.351648 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -72.294 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -733.410371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.410371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.265684 (E_RNA) where: Base-Base interactions energy: -489.629 where: short stacking energy: -230.591 Base-Backbone interact. energy: -0.411 local terms energy: -244.225142 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -67.968 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -641.302276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.302276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.539193 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.792 local terms energy: -215.932363 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -42.906 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -620.370319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.370319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.765599 (E_RNA) where: Base-Base interactions energy: -400.631 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.910 local terms energy: -219.224385 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -488.850734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.489680 (E_RNA) where: Base-Base interactions energy: -303.701 where: short stacking energy: -113.326 Base-Backbone interact. energy: -0.129 local terms energy: -185.659138 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -500.788913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.788913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.414784 (E_RNA) where: Base-Base interactions energy: -302.059 where: short stacking energy: -125.918 Base-Backbone interact. energy: -0.118 local terms energy: -199.237533 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -469.454988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.454988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.817378 (E_RNA) where: Base-Base interactions energy: -283.021 where: short stacking energy: -132.097 Base-Backbone interact. energy: -0.459 local terms energy: -186.337737 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -29.039 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: 345 Temperature: 1.300000 Total energy: -397.586275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.586275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.569008 (E_RNA) where: Base-Base interactions energy: -231.982 where: short stacking energy: -103.218 Base-Backbone interact. energy: -1.750 local terms energy: -164.836679 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -361.767101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.767101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.759533 (E_RNA) where: Base-Base interactions energy: -209.781 where: short stacking energy: -105.756 Base-Backbone interact. energy: -0.550 local terms energy: -158.429223 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. 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: -809.238033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.238033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.595762 (E_RNA) where: Base-Base interactions energy: -559.741 where: short stacking energy: -252.987 Base-Backbone interact. energy: -0.569 local terms energy: -249.286272 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -65.267 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -765.778866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.778866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.689171 (E_RNA) where: Base-Base interactions energy: -508.968 where: short stacking energy: -226.916 Base-Backbone interact. energy: -0.805 local terms energy: -256.916036 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -677.125851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.125851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.481490 (E_RNA) where: Base-Base interactions energy: -452.970 where: short stacking energy: -187.754 Base-Backbone interact. energy: -1.754 local terms energy: -222.758020 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -729.041005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.041005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.635485 (E_RNA) where: Base-Base interactions energy: -497.744 where: short stacking energy: -219.024 Base-Backbone interact. energy: 1.217 local terms energy: -233.108716 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -622.896377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.896377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.138625 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -166.551 Base-Backbone interact. energy: -1.362 local terms energy: -205.039190 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -508.673009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.673009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.152090 (E_RNA) where: Base-Base interactions energy: -307.984 where: short stacking energy: -141.866 Base-Backbone interact. energy: 0.518 local terms energy: -201.686519 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -466.104318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.104318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.775076 (E_RNA) where: Base-Base interactions energy: -269.288 where: short stacking energy: -120.147 Base-Backbone interact. energy: 1.353 local terms energy: -199.840075 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -461.960189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.960189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.231969 (E_RNA) where: Base-Base interactions energy: -290.780 where: short stacking energy: -118.295 Base-Backbone interact. energy: -0.094 local terms energy: -171.358008 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -360.470243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.470243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.960049 (E_RNA) where: Base-Base interactions energy: -203.082 where: short stacking energy: -100.009 Base-Backbone interact. energy: -1.290 local terms energy: -157.587468 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -378.252382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.252382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.013175 (E_RNA) where: Base-Base interactions energy: -237.113 where: short stacking energy: -103.064 Base-Backbone interact. energy: 1.927 local terms energy: -143.826861 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -10.097 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -805.721682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.721682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.790786 (E_RNA) where: Base-Base interactions energy: -551.234 where: short stacking energy: -218.157 Base-Backbone interact. energy: -1.319 local terms energy: -253.237746 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -60.211 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -774.066432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.066432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.480119 (E_RNA) where: Base-Base interactions energy: -516.942 where: short stacking energy: -232.738 Base-Backbone interact. energy: -0.273 local terms energy: -257.264730 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -68.024 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -689.962696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.962696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.268285 (E_RNA) where: Base-Base interactions energy: -460.115 where: short stacking energy: -191.330 Base-Backbone interact. energy: 0.012 local terms energy: -231.165454 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -639.907931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.907931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.540654 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -167.390 Base-Backbone interact. energy: -1.628 local terms energy: -211.682477 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -44.469 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -675.979552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.979552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.149486 (E_RNA) where: Base-Base interactions energy: -447.740 where: short stacking energy: -183.942 Base-Backbone interact. energy: 0.338 local terms energy: -228.748012 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -65.832 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: 347 Temperature: 1.150000 Total energy: -495.707435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.707435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.888940 (E_RNA) where: Base-Base interactions energy: -309.081 where: short stacking energy: -150.814 Base-Backbone interact. energy: -1.774 local terms energy: -185.034037 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -474.885565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.885565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.462737 (E_RNA) where: Base-Base interactions energy: -282.354 where: short stacking energy: -133.176 Base-Backbone interact. energy: -0.697 local terms energy: -192.411812 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -32.852 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: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -465.846589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.846589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.382872 (E_RNA) where: Base-Base interactions energy: -295.610 where: short stacking energy: -138.309 Base-Backbone interact. energy: 0.177 local terms energy: -171.949899 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -362.250682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.250682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.681567 (E_RNA) where: Base-Base interactions energy: -208.787 where: short stacking energy: -90.954 Base-Backbone interact. energy: 0.751 local terms energy: -154.645496 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -386.764284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.764284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.521033 (E_RNA) where: Base-Base interactions energy: -217.764 where: short stacking energy: -92.101 Base-Backbone interact. energy: -1.334 local terms energy: -168.422951 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -9.233 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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -814.268076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.268076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.551880 (E_RNA) where: Base-Base interactions energy: -567.760 where: short stacking energy: -217.793 Base-Backbone interact. energy: 0.476 local terms energy: -247.268470 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -769.182556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.182556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.730589 (E_RNA) where: Base-Base interactions energy: -516.441 where: short stacking energy: -234.399 Base-Backbone interact. energy: -0.665 local terms energy: -252.623961 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -682.456332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.456332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.805234 (E_RNA) where: Base-Base interactions energy: -456.598 where: short stacking energy: -189.309 Base-Backbone interact. energy: -0.658 local terms energy: -225.548678 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -51.396 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: 348 Temperature: 1.050000 Total energy: -678.694257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.694257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.458614 (E_RNA) where: Base-Base interactions energy: -449.565 where: short stacking energy: -179.490 Base-Backbone interact. energy: -0.563 local terms energy: -229.331507 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -46.932 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: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -680.476017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.476017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.375216 (E_RNA) where: Base-Base interactions energy: -439.137 where: short stacking energy: -193.147 Base-Backbone interact. energy: -2.001 local terms energy: -240.237632 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -501.073449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.073449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.475707 (E_RNA) where: Base-Base interactions energy: -305.236 where: short stacking energy: -137.320 Base-Backbone interact. energy: -0.248 local terms energy: -195.991822 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -508.442307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.442307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.306661 (E_RNA) where: Base-Base interactions energy: -300.904 where: short stacking energy: -130.462 Base-Backbone interact. energy: -1.316 local terms energy: -207.086453 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -457.410488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.410488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.016724 (E_RNA) where: Base-Base interactions energy: -278.875 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.487 local terms energy: -178.654739 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -419.363909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.363909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.502780 (E_RNA) where: Base-Base interactions energy: -260.557 where: short stacking energy: -113.039 Base-Backbone interact. energy: -1.847 local terms energy: -157.099305 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -17.389 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: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -377.095595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.095595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.073323 (E_RNA) where: Base-Base interactions energy: -215.894 where: short stacking energy: -105.453 Base-Backbone interact. energy: -0.600 local terms energy: -161.578660 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -803.571485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.571485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.883920 (E_RNA) where: Base-Base interactions energy: -555.336 where: short stacking energy: -232.581 Base-Backbone interact. energy: -1.198 local terms energy: -247.349571 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -63.285 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -776.984037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.984037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.840453 (E_RNA) where: Base-Base interactions energy: -519.413 where: short stacking energy: -227.684 Base-Backbone interact. energy: -0.708 local terms energy: -257.719214 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -698.741152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.741152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.117551 (E_RNA) where: Base-Base interactions energy: -463.098 where: short stacking energy: -195.685 Base-Backbone interact. energy: -2.482 local terms energy: -233.537439 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -53.359 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: 349 Temperature: 1.050000 Total energy: -675.711897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.711897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.977533 (E_RNA) where: Base-Base interactions energy: -460.232 where: short stacking energy: -175.878 Base-Backbone interact. energy: 1.072 local terms energy: -216.817097 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -43.850 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: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -666.244243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.244243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.348948 (E_RNA) where: Base-Base interactions energy: -444.638 where: short stacking energy: -190.313 Base-Backbone interact. energy: -0.543 local terms energy: -221.167457 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -55.874 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: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -489.611707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.611707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.060967 (E_RNA) where: Base-Base interactions energy: -291.123 where: short stacking energy: -141.796 Base-Backbone interact. energy: -1.300 local terms energy: -197.637613 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -35.085 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: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -481.325972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.325972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.697809 (E_RNA) where: Base-Base interactions energy: -289.412 where: short stacking energy: -132.170 Base-Backbone interact. energy: 2.153 local terms energy: -194.439056 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -433.887727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.887727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.084246 (E_RNA) where: Base-Base interactions energy: -257.701 where: short stacking energy: -128.188 Base-Backbone interact. energy: 2.531 local terms energy: -178.914203 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -18.238 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: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -442.335612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.335612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.758906 (E_RNA) where: Base-Base interactions energy: -263.601 where: short stacking energy: -114.936 Base-Backbone interact. energy: -1.710 local terms energy: -177.447807 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -25.939 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: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -375.266220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.266220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.806766 (E_RNA) where: Base-Base interactions energy: -213.264 where: short stacking energy: -118.175 Base-Backbone interact. energy: 0.871 local terms energy: -163.413363 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -20.297 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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -794.528841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.528841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.934576 (E_RNA) where: Base-Base interactions energy: -538.792 where: short stacking energy: -238.965 Base-Backbone interact. energy: 0.210 local terms energy: -256.353203 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -67.222 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -786.098405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.098405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.208782 (E_RNA) where: Base-Base interactions energy: -550.310 where: short stacking energy: -235.185 Base-Backbone interact. energy: -0.781 local terms energy: -235.117610 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -63.596 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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -721.376635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.376635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.981603 (E_RNA) where: Base-Base interactions energy: -501.203 where: short stacking energy: -205.093 Base-Backbone interact. energy: 5.572 local terms energy: -226.350762 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -685.251506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.251506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.172308 (E_RNA) where: Base-Base interactions energy: -464.310 where: short stacking energy: -191.393 Base-Backbone interact. energy: -1.651 local terms energy: -220.211594 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -681.441095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.441095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.866725 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -196.409 Base-Backbone interact. energy: -0.877 local terms energy: -231.745133 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -501.245309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.245309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.762860 (E_RNA) where: Base-Base interactions energy: -291.632 where: short stacking energy: -144.045 Base-Backbone interact. energy: -1.369 local terms energy: -208.761337 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -482.287002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.287002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.365476 (E_RNA) where: Base-Base interactions energy: -300.448 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.078 local terms energy: -181.840183 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -496.922455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.922455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.387303 (E_RNA) where: Base-Base interactions energy: -306.059 where: short stacking energy: -144.933 Base-Backbone interact. energy: -0.838 local terms energy: -190.490008 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -41.341 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -444.485129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.485129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.692712 (E_RNA) where: Base-Base interactions energy: -297.623 where: short stacking energy: -137.905 Base-Backbone interact. energy: 0.184 local terms energy: -147.253426 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -22.208 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: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -326.064699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.064699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.054980 (E_RNA) where: Base-Base interactions energy: -196.100 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.789 local terms energy: -131.165554 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -800.892201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.892201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.988071 (E_RNA) where: Base-Base interactions energy: -540.385 where: short stacking energy: -242.869 Base-Backbone interact. energy: 1.770 local terms energy: -262.372858 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -69.093 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: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -766.369649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.369649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.643636 (E_RNA) where: Base-Base interactions energy: -538.113 where: short stacking energy: -222.857 Base-Backbone interact. energy: -0.512 local terms energy: -228.019175 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -55.936 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: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -738.481908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.481908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.384647 (E_RNA) where: Base-Base interactions energy: -506.083 where: short stacking energy: -223.039 Base-Backbone interact. energy: -1.004 local terms energy: -232.297630 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -58.493 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: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -696.716875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.716875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.102059 (E_RNA) where: Base-Base interactions energy: -454.736 where: short stacking energy: -211.506 Base-Backbone interact. energy: -1.311 local terms energy: -241.054511 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -634.410972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.410972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.889709 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.123 local terms energy: -213.864615 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -483.245657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.245657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.771343 (E_RNA) where: Base-Base interactions energy: -290.252 where: short stacking energy: -145.954 Base-Backbone interact. energy: 0.446 local terms energy: -193.965933 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -30.644 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: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -465.389189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.389189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.628801 (E_RNA) where: Base-Base interactions energy: -290.039 where: short stacking energy: -120.130 Base-Backbone interact. energy: -1.698 local terms energy: -173.892057 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -463.680529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.680529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.216687 (E_RNA) where: Base-Base interactions energy: -283.878 where: short stacking energy: -127.593 Base-Backbone interact. energy: -1.398 local terms energy: -178.940584 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -443.049115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.049115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.212916 (E_RNA) where: Base-Base interactions energy: -292.051 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.993 local terms energy: -150.168389 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -25.626 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: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -398.228636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.228636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.337928 (E_RNA) where: Base-Base interactions energy: -230.410 where: short stacking energy: -107.462 Base-Backbone interact. energy: -2.030 local terms energy: -166.898398 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -13.458 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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -810.117382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.117382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.163459 (E_RNA) where: Base-Base interactions energy: -534.355 where: short stacking energy: -244.906 Base-Backbone interact. energy: -0.561 local terms energy: -275.247218 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -60.981 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -71.773 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -753.628686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.628686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.216992 (E_RNA) where: Base-Base interactions energy: -527.911 where: short stacking energy: -226.368 Base-Backbone interact. energy: 5.374 local terms energy: -231.680316 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -58.335 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: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -720.722207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.722207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.809377 (E_RNA) where: Base-Base interactions energy: -480.037 where: short stacking energy: -201.738 Base-Backbone interact. energy: -0.765 local terms energy: -240.007765 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -61.028 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: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -718.955584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.955584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.094094 (E_RNA) where: Base-Base interactions energy: -481.884 where: short stacking energy: -212.138 Base-Backbone interact. energy: -0.326 local terms energy: -237.884352 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -688.352222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.352222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.976268 (E_RNA) where: Base-Base interactions energy: -460.402 where: short stacking energy: -201.228 Base-Backbone interact. energy: -2.069 local terms energy: -226.505528 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -55.907 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -500.170436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.170436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.578331 (E_RNA) where: Base-Base interactions energy: -312.317 where: short stacking energy: -144.168 Base-Backbone interact. energy: 0.547 local terms energy: -188.807653 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -485.482260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.482260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.539204 (E_RNA) where: Base-Base interactions energy: -306.286 where: short stacking energy: -130.656 Base-Backbone interact. energy: 0.359 local terms energy: -179.612498 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -27.858 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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -475.903365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.903365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.438706 (E_RNA) where: Base-Base interactions energy: -278.516 where: short stacking energy: -129.100 Base-Backbone interact. energy: -0.823 local terms energy: -197.099828 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -405.278650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.278650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.934998 (E_RNA) where: Base-Base interactions energy: -235.194 where: short stacking energy: -114.703 Base-Backbone interact. energy: -1.952 local terms energy: -168.788906 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -17.865 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -351.108000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.108000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.419048 (E_RNA) where: Base-Base interactions energy: -193.066 where: short stacking energy: -95.627 Base-Backbone interact. energy: -0.668 local terms energy: -163.684482 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 6.311 (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: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -799.178825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.178825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.753161 (E_RNA) where: Base-Base interactions energy: -535.889 where: short stacking energy: -239.305 Base-Backbone interact. energy: -1.195 local terms energy: -262.669390 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -781.954624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.954624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.510065 (E_RNA) where: Base-Base interactions energy: -529.484 where: short stacking energy: -206.008 Base-Backbone interact. energy: 0.318 local terms energy: -253.343818 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -713.560139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.560139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.864739 (E_RNA) where: Base-Base interactions energy: -477.426 where: short stacking energy: -213.615 Base-Backbone interact. energy: 0.736 local terms energy: -237.174979 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -63.304 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -674.848934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.848934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.428731 (E_RNA) where: Base-Base interactions energy: -435.773 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.500 local terms energy: -239.155743 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -55.890 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -668.581687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.581687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.691948 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -192.589 Base-Backbone interact. energy: -3.503 local terms energy: -224.237605 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -47.710 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -510.928122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.928122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.068335 (E_RNA) where: Base-Base interactions energy: -311.913 where: short stacking energy: -136.708 Base-Backbone interact. energy: -1.737 local terms energy: -197.417837 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -456.577783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.577783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.792699 (E_RNA) where: Base-Base interactions energy: -287.888 where: short stacking energy: -133.070 Base-Backbone interact. energy: 3.072 local terms energy: -171.976282 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -455.643482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.643482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.043952 (E_RNA) where: Base-Base interactions energy: -293.507 where: short stacking energy: -132.507 Base-Backbone interact. energy: -1.271 local terms energy: -161.265894 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -23.923 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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -449.411284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.411284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.122145 (E_RNA) where: Base-Base interactions energy: -277.914 where: short stacking energy: -114.530 Base-Backbone interact. energy: -0.920 local terms energy: -171.288392 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -320.288364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.288364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.243818 (E_RNA) where: Base-Base interactions energy: -186.450 where: short stacking energy: -91.034 Base-Backbone interact. energy: 0.565 local terms energy: -135.358850 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -797.036767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.036767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.471106 (E_RNA) where: Base-Base interactions energy: -540.788 where: short stacking energy: -240.181 Base-Backbone interact. energy: -0.465 local terms energy: -256.217865 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -72.265 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: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -755.932412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.932412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.130163 (E_RNA) where: Base-Base interactions energy: -518.075 where: short stacking energy: -219.063 Base-Backbone interact. energy: -0.466 local terms energy: -237.589638 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -60.667 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -719.241106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.241106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.523945 (E_RNA) where: Base-Base interactions energy: -482.196 where: short stacking energy: -219.639 Base-Backbone interact. energy: -1.424 local terms energy: -235.903186 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -61.510 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: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -708.080755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.080755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.737851 (E_RNA) where: Base-Base interactions energy: -486.580 where: short stacking energy: -203.173 Base-Backbone interact. energy: -0.298 local terms energy: -221.859927 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -640.971262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.971262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.310596 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -185.822 Base-Backbone interact. energy: 0.077 local terms energy: -203.699056 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -47.247 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: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -514.825703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.825703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.480042 (E_RNA) where: Base-Base interactions energy: -320.788 where: short stacking energy: -141.229 Base-Backbone interact. energy: 0.216 local terms energy: -194.908077 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -32.339 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: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -497.735529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.735529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.128661 (E_RNA) where: Base-Base interactions energy: -308.482 where: short stacking energy: -128.427 Base-Backbone interact. energy: -0.042 local terms energy: -189.604887 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -469.329645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.329645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.641344 (E_RNA) where: Base-Base interactions energy: -282.750 where: short stacking energy: -120.427 Base-Backbone interact. energy: 0.203 local terms energy: -187.094158 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -28.381 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: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -482.081410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.081410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.697330 (E_RNA) where: Base-Base interactions energy: -304.501 where: short stacking energy: -121.423 Base-Backbone interact. energy: 0.255 local terms energy: -178.451540 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -20.188 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: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -340.963854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.963854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.501526 (E_RNA) where: Base-Base interactions energy: -188.549 where: short stacking energy: -94.799 Base-Backbone interact. energy: -0.298 local terms energy: -155.654595 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -811.365338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.365338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.524155 (E_RNA) where: Base-Base interactions energy: -533.678 where: short stacking energy: -245.041 Base-Backbone interact. energy: -0.220 local terms energy: -277.626635 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -75.703 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: 355 Temperature: 0.950000 Total energy: -759.228203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.228203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.609510 (E_RNA) where: Base-Base interactions energy: -525.819 where: short stacking energy: -210.072 Base-Backbone interact. energy: 1.958 local terms energy: -235.748688 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -51.189 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: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -719.148126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.148126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.509900 (E_RNA) where: Base-Base interactions energy: -479.992 where: short stacking energy: -209.683 Base-Backbone interact. energy: -1.137 local terms energy: -238.381548 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -61.718 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: 355 Temperature: 1.050000 Total energy: -689.193138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.193138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.378822 (E_RNA) where: Base-Base interactions energy: -454.424 where: short stacking energy: -193.915 Base-Backbone interact. energy: -0.684 local terms energy: -234.270228 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -57.748 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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -652.175037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.175037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.223113 (E_RNA) where: Base-Base interactions energy: -442.203 where: short stacking energy: -186.713 Base-Backbone interact. energy: -0.424 local terms energy: -209.596009 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -49.090 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: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -506.964536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.964536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.375140 (E_RNA) where: Base-Base interactions energy: -318.422 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.786 local terms energy: -188.166730 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -510.351854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.351854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.754716 (E_RNA) where: Base-Base interactions energy: -323.621 where: short stacking energy: -136.738 Base-Backbone interact. energy: -2.454 local terms energy: -184.680377 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -451.515948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.515948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.822251 (E_RNA) where: Base-Base interactions energy: -277.192 where: short stacking energy: -129.881 Base-Backbone interact. energy: -2.006 local terms energy: -174.623353 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -483.046025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.046025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.000121 (E_RNA) where: Base-Base interactions energy: -335.296 where: short stacking energy: -145.527 Base-Backbone interact. energy: -0.599 local terms energy: -148.105310 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -33.026 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -324.963009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.963009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.600200 (E_RNA) where: Base-Base interactions energy: -184.574 where: short stacking energy: -73.953 Base-Backbone interact. energy: -1.047 local terms energy: -139.978808 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -6.523 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: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -779.874464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.874464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.195103 (E_RNA) where: Base-Base interactions energy: -544.166 where: short stacking energy: -207.848 Base-Backbone interact. energy: -0.209 local terms energy: -235.820197 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -58.459 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: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -788.097604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.097604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.973021 (E_RNA) where: Base-Base interactions energy: -520.568 where: short stacking energy: -220.954 Base-Backbone interact. energy: -0.308 local terms energy: -268.097071 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -711.995522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.995522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.271423 (E_RNA) where: Base-Base interactions energy: -482.500 where: short stacking energy: -207.862 Base-Backbone interact. energy: 0.045 local terms energy: -229.815680 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -68.643 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: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -712.276975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.276975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.823419 (E_RNA) where: Base-Base interactions energy: -483.043 where: short stacking energy: -190.572 Base-Backbone interact. energy: 0.817 local terms energy: -230.597683 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -616.217680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.217680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.737043 (E_RNA) where: Base-Base interactions energy: -423.157 where: short stacking energy: -157.304 Base-Backbone interact. energy: -1.578 local terms energy: -192.002202 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -497.619291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.619291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.019442 (E_RNA) where: Base-Base interactions energy: -321.532 where: short stacking energy: -140.163 Base-Backbone interact. energy: 7.062 local terms energy: -183.549746 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -22.026 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -509.660600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.660600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.230559 (E_RNA) where: Base-Base interactions energy: -322.817 where: short stacking energy: -130.875 Base-Backbone interact. energy: 1.647 local terms energy: -189.060902 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -454.915692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.915692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.236524 (E_RNA) where: Base-Base interactions energy: -286.687 where: short stacking energy: -126.831 Base-Backbone interact. energy: -0.383 local terms energy: -168.166409 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -16.731 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: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -494.862643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.862643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286793 (E_RNA) where: Base-Base interactions energy: -328.934 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.613 local terms energy: -165.740065 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -35.072 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: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -343.529570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.529570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.900892 (E_RNA) where: Base-Base interactions energy: -190.122 where: short stacking energy: -95.748 Base-Backbone interact. energy: -1.846 local terms energy: -151.932748 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -13.475 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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -790.272638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.272638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.422544 (E_RNA) where: Base-Base interactions energy: -549.000 where: short stacking energy: -240.957 Base-Backbone interact. energy: 4.446 local terms energy: -245.867716 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -67.664 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: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -787.955191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.955191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.542383 (E_RNA) where: Base-Base interactions energy: -529.855 where: short stacking energy: -221.350 Base-Backbone interact. energy: -0.933 local terms energy: -257.754507 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -73.395 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -715.882331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.882331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.199523 (E_RNA) where: Base-Base interactions energy: -485.330 where: short stacking energy: -205.629 Base-Backbone interact. energy: 0.142 local terms energy: -231.011215 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -63.134 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: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -686.345222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.345222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.658978 (E_RNA) where: Base-Base interactions energy: -462.280 where: short stacking energy: -205.506 Base-Backbone interact. energy: -1.012 local terms energy: -223.366750 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -627.700895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.700895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.844725 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -179.031 Base-Backbone interact. energy: 1.195 local terms energy: -213.626428 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.040 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: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -515.443217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.443217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.272531 (E_RNA) where: Base-Base interactions energy: -305.257 where: short stacking energy: -138.783 Base-Backbone interact. energy: -1.517 local terms energy: -209.498304 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -32.537 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -481.278719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.278719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.985346 (E_RNA) where: Base-Base interactions energy: -307.746 where: short stacking energy: -132.270 Base-Backbone interact. energy: 0.986 local terms energy: -175.225518 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -454.786525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.786525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.495782 (E_RNA) where: Base-Base interactions energy: -283.315 where: short stacking energy: -123.156 Base-Backbone interact. energy: -2.073 local terms energy: -170.108252 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -396.665196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.665196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.462708 (E_RNA) where: Base-Base interactions energy: -247.448 where: short stacking energy: -119.668 Base-Backbone interact. energy: -1.616 local terms energy: -149.398837 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -340.633141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.633141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.469228 (E_RNA) where: Base-Base interactions energy: -184.735 where: short stacking energy: -93.508 Base-Backbone interact. energy: -0.352 local terms energy: -156.382245 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -803.509578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.509578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.618384 (E_RNA) where: Base-Base interactions energy: -532.973 where: short stacking energy: -236.424 Base-Backbone interact. energy: -0.860 local terms energy: -269.785508 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -69.796 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: 358 Temperature: 0.950000 Total energy: -766.158622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.158622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.429406 (E_RNA) where: Base-Base interactions energy: -514.367 where: short stacking energy: -224.595 Base-Backbone interact. energy: -0.823 local terms energy: -251.239168 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -64.963 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -720.652016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.652016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.569487 (E_RNA) where: Base-Base interactions energy: -483.952 where: short stacking energy: -218.821 Base-Backbone interact. energy: 5.287 local terms energy: -242.904897 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -67.852 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -681.262096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.262096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.085759 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -189.551 Base-Backbone interact. energy: 0.520 local terms energy: -249.219204 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -631.042961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.042961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.871906 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -172.297 Base-Backbone interact. energy: -1.205 local terms energy: -213.604044 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -49.434 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -514.590966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.590966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.706247 (E_RNA) where: Base-Base interactions energy: -312.772 where: short stacking energy: -149.918 Base-Backbone interact. energy: 0.313 local terms energy: -202.247048 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -482.485102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.485102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.963077 (E_RNA) where: Base-Base interactions energy: -309.271 where: short stacking energy: -134.310 Base-Backbone interact. energy: 4.775 local terms energy: -178.467356 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -27.025 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -439.318722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.318722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.584062 (E_RNA) where: Base-Base interactions energy: -277.320 where: short stacking energy: -133.662 Base-Backbone interact. energy: 1.502 local terms energy: -164.766628 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -420.178274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.178274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.437528 (E_RNA) where: Base-Base interactions energy: -250.363 where: short stacking energy: -113.533 Base-Backbone interact. energy: -1.010 local terms energy: -169.065210 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -389.864352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.864352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.526542 (E_RNA) where: Base-Base interactions energy: -241.040 where: short stacking energy: -99.509 Base-Backbone interact. energy: 1.984 local terms energy: -153.470560 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -808.070510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.070510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.328485 (E_RNA) where: Base-Base interactions energy: -545.990 where: short stacking energy: -245.824 Base-Backbone interact. energy: -1.616 local terms energy: -260.722268 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -69.103 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -741.076513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.076513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.251957 (E_RNA) where: Base-Base interactions energy: -490.523 where: short stacking energy: -210.710 Base-Backbone interact. energy: 0.024 local terms energy: -250.752493 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -66.742 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -743.967696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.967696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.009085 (E_RNA) where: Base-Base interactions energy: -516.723 where: short stacking energy: -211.975 Base-Backbone interact. energy: -1.242 local terms energy: -226.043900 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -62.938 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -688.648227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.648227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.030750 (E_RNA) where: Base-Base interactions energy: -472.154 where: short stacking energy: -186.942 Base-Backbone interact. energy: -0.506 local terms energy: -216.370416 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -51.585 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -625.730946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.730946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.154264 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -177.636 Base-Backbone interact. energy: -0.657 local terms energy: -218.531138 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -514.082177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.082177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.361910 (E_RNA) where: Base-Base interactions energy: -338.296 where: short stacking energy: -143.213 Base-Backbone interact. energy: 1.863 local terms energy: -177.928493 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -27.962 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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -484.714161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.714161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.817372 (E_RNA) where: Base-Base interactions energy: -337.574 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.766 local terms energy: -146.476909 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -18.369 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -432.916754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.916754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.292989 (E_RNA) where: Base-Base interactions energy: -271.409 where: short stacking energy: -129.882 Base-Backbone interact. energy: -2.084 local terms energy: -159.800149 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -23.313 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: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -419.533491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.533491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.009944 (E_RNA) where: Base-Base interactions energy: -257.725 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.069 local terms energy: -162.216272 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -16.899 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: 359 Temperature: 1.350000 Total energy: -400.319638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.319638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.972157 (E_RNA) where: Base-Base interactions energy: -246.089 where: short stacking energy: -93.504 Base-Backbone interact. energy: -2.043 local terms energy: -152.840509 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -19.232 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: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -797.242338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.242338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.657797 (E_RNA) where: Base-Base interactions energy: -544.805 where: short stacking energy: -231.484 Base-Backbone interact. energy: 0.361 local terms energy: -253.213454 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -69.861 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -740.261464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.261464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.642488 (E_RNA) where: Base-Base interactions energy: -494.503 where: short stacking energy: -221.706 Base-Backbone interact. energy: -0.830 local terms energy: -246.309934 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -68.079 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -761.064535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.064535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.570764 (E_RNA) where: Base-Base interactions energy: -509.687 where: short stacking energy: -221.111 Base-Backbone interact. energy: -0.652 local terms energy: -251.231668 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -65.242 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: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -662.749596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.749596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.451171 (E_RNA) where: Base-Base interactions energy: -454.684 where: short stacking energy: -204.298 Base-Backbone interact. energy: -0.873 local terms energy: -207.894717 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -54.908 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -655.351221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.351221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.573692 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -190.566 Base-Backbone interact. energy: 1.239 local terms energy: -216.937055 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -492.937778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.937778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.783534 (E_RNA) where: Base-Base interactions energy: -292.237 where: short stacking energy: -142.521 Base-Backbone interact. energy: -1.911 local terms energy: -199.635424 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -464.055103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.055103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.049271 (E_RNA) where: Base-Base interactions energy: -297.386 where: short stacking energy: -126.826 Base-Backbone interact. energy: 0.665 local terms energy: -168.327733 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -17.856 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -424.788493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.788493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.950188 (E_RNA) where: Base-Base interactions energy: -261.644 where: short stacking energy: -124.572 Base-Backbone interact. energy: -2.050 local terms energy: -161.255901 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -21.470 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: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -413.883999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.883999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.230024 (E_RNA) where: Base-Base interactions energy: -252.974 where: short stacking energy: -120.565 Base-Backbone interact. energy: -1.930 local terms energy: -159.326813 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -23.995 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: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -379.853994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.853994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.269316 (E_RNA) where: Base-Base interactions energy: -217.031 where: short stacking energy: -96.162 Base-Backbone interact. energy: 3.189 local terms energy: -167.426674 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -792.448213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.448213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.531775 (E_RNA) where: Base-Base interactions energy: -548.815 where: short stacking energy: -242.747 Base-Backbone interact. energy: -0.441 local terms energy: -244.275986 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -65.388 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -782.800956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.800956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.317531 (E_RNA) where: Base-Base interactions energy: -531.073 where: short stacking energy: -240.218 Base-Backbone interact. energy: -1.959 local terms energy: -250.285896 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -69.067 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -733.426725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.426725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.518952 (E_RNA) where: Base-Base interactions energy: -490.092 where: short stacking energy: -207.973 Base-Backbone interact. energy: 0.309 local terms energy: -243.736218 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -69.965 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -655.549341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.549341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.377306 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -191.603 Base-Backbone interact. energy: -1.180 local terms energy: -218.028080 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -617.789833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.789833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.446270 (E_RNA) where: Base-Base interactions energy: -409.238 where: short stacking energy: -180.075 Base-Backbone interact. energy: 2.423 local terms energy: -211.631116 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -43.382 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: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -513.424605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.424605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.465584 (E_RNA) where: Base-Base interactions energy: -319.347 where: short stacking energy: -150.425 Base-Backbone interact. energy: 0.587 local terms energy: -194.705610 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.207 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: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -467.185506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.185506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.484830 (E_RNA) where: Base-Base interactions energy: -288.779 where: short stacking energy: -140.626 Base-Backbone interact. energy: -0.840 local terms energy: -177.865267 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -426.908552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.908552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.278693 (E_RNA) where: Base-Base interactions energy: -262.831 where: short stacking energy: -118.884 Base-Backbone interact. energy: 0.656 local terms energy: -165.103250 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -20.722 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: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -387.578174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.578174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.364403 (E_RNA) where: Base-Base interactions energy: -211.800 where: short stacking energy: -104.950 Base-Backbone interact. energy: 0.717 local terms energy: -177.281796 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -387.755259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.755259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.059262 (E_RNA) where: Base-Base interactions energy: -241.549 where: short stacking energy: -99.516 Base-Backbone interact. energy: -1.086 local terms energy: -145.424991 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -6.422 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: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -795.119580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.119580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.007069 (E_RNA) where: Base-Base interactions energy: -535.396 where: short stacking energy: -227.418 Base-Backbone interact. energy: -0.947 local terms energy: -259.663951 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -71.312 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -791.280446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.280446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.328516 (E_RNA) where: Base-Base interactions energy: -530.882 where: short stacking energy: -237.174 Base-Backbone interact. energy: -3.573 local terms energy: -256.873465 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -73.071 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: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -736.638960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.638960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.441320 (E_RNA) where: Base-Base interactions energy: -474.822 where: short stacking energy: -200.181 Base-Backbone interact. energy: -0.449 local terms energy: -262.169901 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -45.318 tors. eta vs tors. theta energy: -69.394 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -669.201636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.201636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.869434 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -196.505 Base-Backbone interact. energy: -0.782 local terms energy: -231.542948 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -617.882536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.882536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.351101 (E_RNA) where: Base-Base interactions energy: -393.628 where: short stacking energy: -174.236 Base-Backbone interact. energy: 0.222 local terms energy: -224.944929 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -49.636 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: 362 Temperature: 1.150000 Total energy: -502.879147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.879147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.078087 (E_RNA) where: Base-Base interactions energy: -309.603 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.656 local terms energy: -193.818828 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -518.121964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.121964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.368389 (E_RNA) where: Base-Base interactions energy: -329.813 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.932 local terms energy: -187.624214 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -29.947 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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -409.802758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.802758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.945381 (E_RNA) where: Base-Base interactions energy: -240.118 where: short stacking energy: -118.393 Base-Backbone interact. energy: -0.775 local terms energy: -169.052525 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -34.349 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: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -390.733649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.733649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.989154 (E_RNA) where: Base-Base interactions energy: -236.739 where: short stacking energy: -103.224 Base-Backbone interact. energy: 1.347 local terms energy: -155.596776 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -385.145899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.145899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.269142 (E_RNA) where: Base-Base interactions energy: -229.160 where: short stacking energy: -110.273 Base-Backbone interact. energy: -0.403 local terms energy: -155.705567 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -21.885 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: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -787.872111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.872111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.921847 (E_RNA) where: Base-Base interactions energy: -530.644 where: short stacking energy: -233.106 Base-Backbone interact. energy: -0.984 local terms energy: -256.293831 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -63.083 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -778.292179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.292179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.635520 (E_RNA) where: Base-Base interactions energy: -528.435 where: short stacking energy: -250.906 Base-Backbone interact. energy: 0.076 local terms energy: -250.276505 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -76.404 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -754.894701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.894701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.002288 (E_RNA) where: Base-Base interactions energy: -499.506 where: short stacking energy: -242.040 Base-Backbone interact. energy: 1.802 local terms energy: -257.298614 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -73.050 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -670.864235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.864235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.764443 (E_RNA) where: Base-Base interactions energy: -444.357 where: short stacking energy: -198.667 Base-Backbone interact. energy: -2.993 local terms energy: -224.414989 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -625.424889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.424889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.768819 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -181.890 Base-Backbone interact. energy: -1.670 local terms energy: -213.515079 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -500.923186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.923186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.931102 (E_RNA) where: Base-Base interactions energy: -295.747 where: short stacking energy: -125.315 Base-Backbone interact. energy: 0.760 local terms energy: -206.944514 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -473.015435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.015435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.684736 (E_RNA) where: Base-Base interactions energy: -289.087 where: short stacking energy: -131.309 Base-Backbone interact. energy: -0.800 local terms energy: -183.796912 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -423.194824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.194824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.153160 (E_RNA) where: Base-Base interactions energy: -232.262 where: short stacking energy: -107.716 Base-Backbone interact. energy: -2.370 local terms energy: -189.520890 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -377.797907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.797907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.205708 (E_RNA) where: Base-Base interactions energy: -233.752 where: short stacking energy: -107.025 Base-Backbone interact. energy: 5.424 local terms energy: -149.877097 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -8.364 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: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -344.203206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.203206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.671556 (E_RNA) where: Base-Base interactions energy: -180.587 where: short stacking energy: -84.290 Base-Backbone interact. energy: -1.198 local terms energy: -165.886940 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -791.604137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.604137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.177380 (E_RNA) where: Base-Base interactions energy: -521.638 where: short stacking energy: -254.894 Base-Backbone interact. energy: -0.838 local terms energy: -269.701126 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -73.108 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: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -777.556870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.556870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.988681 (E_RNA) where: Base-Base interactions energy: -525.274 where: short stacking energy: -222.386 Base-Backbone interact. energy: -0.804 local terms energy: -251.911246 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -750.279372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.279372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.796227 (E_RNA) where: Base-Base interactions energy: -494.414 where: short stacking energy: -224.730 Base-Backbone interact. energy: 2.381 local terms energy: -258.763362 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -70.528 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -660.819556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.819556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.626723 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -191.270 Base-Backbone interact. energy: -0.815 local terms energy: -237.746101 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -627.419803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.419803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.597720 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -180.382 Base-Backbone interact. energy: 6.311 local terms energy: -204.177943 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -508.582686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.582686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.034132 (E_RNA) where: Base-Base interactions energy: -347.142 where: short stacking energy: -136.007 Base-Backbone interact. energy: -0.528 local terms energy: -161.363902 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -30.123 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -485.090958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.090958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.753447 (E_RNA) where: Base-Base interactions energy: -300.339 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.358 local terms energy: -185.056868 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -31.870 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: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -426.429207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.429207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.084986 (E_RNA) where: Base-Base interactions energy: -245.952 where: short stacking energy: -116.155 Base-Backbone interact. energy: -0.962 local terms energy: -180.171114 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -14.364 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -371.652670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.652670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.704023 (E_RNA) where: Base-Base interactions energy: -215.075 where: short stacking energy: -112.554 Base-Backbone interact. energy: -0.039 local terms energy: -156.589590 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -19.704 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: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -352.511839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.511839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.924691 (E_RNA) where: Base-Base interactions energy: -191.053 where: short stacking energy: -97.098 Base-Backbone interact. energy: -2.728 local terms energy: -159.143737 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -13.682 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: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -801.749435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.749435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.861872 (E_RNA) where: Base-Base interactions energy: -536.068 where: short stacking energy: -244.424 Base-Backbone interact. energy: -0.799 local terms energy: -264.994190 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -71.724 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: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -769.603105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.603105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.772693 (E_RNA) where: Base-Base interactions energy: -526.028 where: short stacking energy: -212.059 Base-Backbone interact. energy: 3.270 local terms energy: -247.015403 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -61.976 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -725.993626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.993626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.333245 (E_RNA) where: Base-Base interactions energy: -483.690 where: short stacking energy: -213.024 Base-Backbone interact. energy: 0.894 local terms energy: -243.537106 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -667.325050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.325050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.592644 (E_RNA) where: Base-Base interactions energy: -450.750 where: short stacking energy: -195.083 Base-Backbone interact. energy: -1.395 local terms energy: -215.447635 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -620.317965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.317965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.900304 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -175.965 Base-Backbone interact. energy: 0.666 local terms energy: -220.133828 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -546.046411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.046411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.326105 (E_RNA) where: Base-Base interactions energy: -352.783 where: short stacking energy: -150.488 Base-Backbone interact. energy: -1.678 local terms energy: -191.865419 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -34.913 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -475.176179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.176179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.846644 (E_RNA) where: Base-Base interactions energy: -293.936 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.886 local terms energy: -181.023958 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -403.128177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.128177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.434713 (E_RNA) where: Base-Base interactions energy: -226.061 where: short stacking energy: -107.118 Base-Backbone interact. energy: 0.173 local terms energy: -177.547072 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -30.168 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: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -418.761584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.761584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.378099 (E_RNA) where: Base-Base interactions energy: -263.628 where: short stacking energy: -112.117 Base-Backbone interact. energy: -0.830 local terms energy: -154.920250 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -348.689880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.689880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.010441 (E_RNA) where: Base-Base interactions energy: -197.208 where: short stacking energy: -86.165 Base-Backbone interact. energy: 0.025 local terms energy: -151.827708 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -14.652 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -811.602722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.602722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.683627 (E_RNA) where: Base-Base interactions energy: -550.903 where: short stacking energy: -247.324 Base-Backbone interact. energy: -0.835 local terms energy: -259.945614 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -74.070 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -741.685935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.685935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.862780 (E_RNA) where: Base-Base interactions energy: -506.899 where: short stacking energy: -204.009 Base-Backbone interact. energy: 1.381 local terms energy: -236.344378 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -52.898 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -708.878554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.878554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.243197 (E_RNA) where: Base-Base interactions energy: -475.224 where: short stacking energy: -199.826 Base-Backbone interact. energy: -1.335 local terms energy: -232.684041 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -655.242851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.242851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.573477 (E_RNA) where: Base-Base interactions energy: -450.940 where: short stacking energy: -178.182 Base-Backbone interact. energy: -0.751 local terms energy: -203.881557 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -619.130513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.130513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.970387 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -178.222 Base-Backbone interact. energy: -0.409 local terms energy: -217.060660 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -505.879599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.879599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.196137 (E_RNA) where: Base-Base interactions energy: -309.611 where: short stacking energy: -120.336 Base-Backbone interact. energy: -0.397 local terms energy: -196.188557 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -524.168940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.675580 (E_RNA) where: Base-Base interactions energy: -327.154 where: short stacking energy: -134.959 Base-Backbone interact. energy: 1.245 local terms energy: -198.766460 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -39.126 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: 366 Temperature: 1.250000 Total energy: -414.619069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.619069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.250608 (E_RNA) where: Base-Base interactions energy: -241.146 where: short stacking energy: -127.087 Base-Backbone interact. energy: 2.288 local terms energy: -176.392110 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -429.846509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.846509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.534839 (E_RNA) where: Base-Base interactions energy: -253.560 where: short stacking energy: -114.068 Base-Backbone interact. energy: -2.005 local terms energy: -174.970303 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -348.143531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.143531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.423427 (E_RNA) where: Base-Base interactions energy: -198.636 where: short stacking energy: -95.427 Base-Backbone interact. energy: 0.365 local terms energy: -150.152654 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -12.706 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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -812.270806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.270806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.567667 (E_RNA) where: Base-Base interactions energy: -538.190 where: short stacking energy: -240.081 Base-Backbone interact. energy: -1.192 local terms energy: -273.185748 where: bonds (distance) C4'-P energy: -55.002 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -76.452 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: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -740.674630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.674630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.810887 (E_RNA) where: Base-Base interactions energy: -484.215 where: short stacking energy: -210.777 Base-Backbone interact. energy: -3.484 local terms energy: -253.111985 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -67.011 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: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -727.708351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.708351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.158625 (E_RNA) where: Base-Base interactions energy: -490.174 where: short stacking energy: -201.493 Base-Backbone interact. energy: -0.341 local terms energy: -237.643463 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -59.221 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: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -678.601111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.601111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.154814 (E_RNA) where: Base-Base interactions energy: -448.588 where: short stacking energy: -196.843 Base-Backbone interact. energy: -2.429 local terms energy: -228.137608 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -53.940 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -601.687837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.817879 (E_RNA) where: Base-Base interactions energy: -400.734 where: short stacking energy: -172.131 Base-Backbone interact. energy: 0.540 local terms energy: -202.623504 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -513.167221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.167221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.533883 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.263 local terms energy: -168.200762 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -478.592577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.592577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.905873 (E_RNA) where: Base-Base interactions energy: -291.156 where: short stacking energy: -140.176 Base-Backbone interact. energy: -1.185 local terms energy: -186.565039 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -37.150 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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -469.433326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.433326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.888118 (E_RNA) where: Base-Base interactions energy: -297.611 where: short stacking energy: -130.624 Base-Backbone interact. energy: 1.095 local terms energy: -173.371823 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -377.343313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.343313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.839833 (E_RNA) where: Base-Base interactions energy: -219.707 where: short stacking energy: -97.477 Base-Backbone interact. energy: -0.988 local terms energy: -157.145106 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -340.137771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.137771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.115011 (E_RNA) where: Base-Base interactions energy: -196.966 where: short stacking energy: -108.287 Base-Backbone interact. energy: -1.069 local terms energy: -147.080295 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -793.889202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.889202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.341125 (E_RNA) where: Base-Base interactions energy: -531.340 where: short stacking energy: -238.752 Base-Backbone interact. energy: -0.780 local terms energy: -262.221221 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -744.755447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.755447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.427606 (E_RNA) where: Base-Base interactions energy: -481.135 where: short stacking energy: -230.054 Base-Backbone interact. energy: 1.637 local terms energy: -265.929443 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -74.257 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -742.398491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.398491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.701866 (E_RNA) where: Base-Base interactions energy: -507.629 where: short stacking energy: -207.429 Base-Backbone interact. energy: 0.433 local terms energy: -235.506274 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -63.566 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -684.345942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.345942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.640363 (E_RNA) where: Base-Base interactions energy: -452.288 where: short stacking energy: -185.910 Base-Backbone interact. energy: -0.728 local terms energy: -231.624567 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -616.049445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.049445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.229407 (E_RNA) where: Base-Base interactions energy: -401.380 where: short stacking energy: -187.508 Base-Backbone interact. energy: 3.199 local terms energy: -218.048300 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -54.322 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: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -516.088410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.088410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.067423 (E_RNA) where: Base-Base interactions energy: -331.977 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.810 local terms energy: -184.279696 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -477.101397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.101397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.437823 (E_RNA) where: Base-Base interactions energy: -294.295 where: short stacking energy: -139.624 Base-Backbone interact. energy: -1.375 local terms energy: -182.767396 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -465.391593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.391593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.282496 (E_RNA) where: Base-Base interactions energy: -284.318 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.588 local terms energy: -181.376406 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -384.468055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.468055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.120565 (E_RNA) where: Base-Base interactions energy: -215.148 where: short stacking energy: -102.342 Base-Backbone interact. energy: -1.119 local terms energy: -168.853935 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -358.238186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.238186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.441239 (E_RNA) where: Base-Base interactions energy: -207.233 where: short stacking energy: -79.775 Base-Backbone interact. energy: -0.234 local terms energy: -150.974257 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -820.608692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.608692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.692998 (E_RNA) where: Base-Base interactions energy: -557.221 where: short stacking energy: -255.177 Base-Backbone interact. energy: -2.611 local terms energy: -260.860692 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -72.902 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: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -738.812104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.812104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.074439 (E_RNA) where: Base-Base interactions energy: -481.489 where: short stacking energy: -216.594 Base-Backbone interact. energy: -0.171 local terms energy: -257.413587 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -70.808 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -737.709618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.709618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.640429 (E_RNA) where: Base-Base interactions energy: -499.854 where: short stacking energy: -215.518 Base-Backbone interact. energy: -1.592 local terms energy: -237.194886 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -695.923256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.923256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.288748 (E_RNA) where: Base-Base interactions energy: -463.486 where: short stacking energy: -198.161 Base-Backbone interact. energy: -1.159 local terms energy: -233.643045 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -615.414338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.414338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.443478 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -188.414 Base-Backbone interact. energy: 2.685 local terms energy: -215.860413 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -49.425 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -500.618549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.618549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.558927 (E_RNA) where: Base-Base interactions energy: -309.283 where: short stacking energy: -141.117 Base-Backbone interact. energy: 1.922 local terms energy: -194.197972 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -506.167271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.167271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.857880 (E_RNA) where: Base-Base interactions energy: -310.990 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.306 local terms energy: -195.562260 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -367.523616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.523616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.011393 (E_RNA) where: Base-Base interactions energy: -205.357 where: short stacking energy: -109.320 Base-Backbone interact. energy: -1.705 local terms energy: -160.948492 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -11.653 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -415.826483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.826483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.140393 (E_RNA) where: Base-Base interactions energy: -251.078 where: short stacking energy: -120.573 Base-Backbone interact. energy: 3.034 local terms energy: -168.096148 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -32.177 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: 369 Temperature: 1.350000 Total energy: -352.379480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.379480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.726969 (E_RNA) where: Base-Base interactions energy: -202.348 where: short stacking energy: -92.181 Base-Backbone interact. energy: 0.957 local terms energy: -151.335855 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -12.137 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: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -811.090571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.090571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.382921 (E_RNA) where: Base-Base interactions energy: -547.681 where: short stacking energy: -240.425 Base-Backbone interact. energy: 0.563 local terms energy: -264.264980 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -71.255 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -750.655243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.655243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.788634 (E_RNA) where: Base-Base interactions energy: -497.216 where: short stacking energy: -231.373 Base-Backbone interact. energy: -1.343 local terms energy: -252.230245 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -69.673 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: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -711.803531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.803531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.123881 (E_RNA) where: Base-Base interactions energy: -494.266 where: short stacking energy: -206.905 Base-Backbone interact. energy: 0.315 local terms energy: -218.172378 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -45.999 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: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -669.222789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.222789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.846875 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -187.448 Base-Backbone interact. energy: -0.724 local terms energy: -228.724706 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -610.275871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.275871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.583579 (E_RNA) where: Base-Base interactions energy: -386.187 where: short stacking energy: -179.969 Base-Backbone interact. energy: 0.099 local terms energy: -224.495146 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -541.229306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.229306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.365493 (E_RNA) where: Base-Base interactions energy: -347.621 where: short stacking energy: -151.812 Base-Backbone interact. energy: -1.171 local terms energy: -192.573456 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -484.213984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.213984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.758574 (E_RNA) where: Base-Base interactions energy: -308.817 where: short stacking energy: -132.587 Base-Backbone interact. energy: -1.283 local terms energy: -174.658302 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -405.419237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.419237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.510295 (E_RNA) where: Base-Base interactions energy: -238.809 where: short stacking energy: -115.437 Base-Backbone interact. energy: -1.323 local terms energy: -165.377860 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -22.013 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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -410.425529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.425529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.134061 (E_RNA) where: Base-Base interactions energy: -273.443 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.020 local terms energy: -138.670590 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -385.842136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.842136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.212710 (E_RNA) where: Base-Base interactions energy: -218.438 where: short stacking energy: -99.022 Base-Backbone interact. energy: -0.659 local terms energy: -167.115907 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -17.131 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: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -796.434759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.434759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.930215 (E_RNA) where: Base-Base interactions energy: -528.841 where: short stacking energy: -225.088 Base-Backbone interact. energy: 2.853 local terms energy: -270.942703 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -73.069 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -746.369299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.369299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.538245 (E_RNA) where: Base-Base interactions energy: -506.817 where: short stacking energy: -210.096 Base-Backbone interact. energy: 1.438 local terms energy: -241.159859 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -53.840 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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -721.210326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.210326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.316303 (E_RNA) where: Base-Base interactions energy: -485.295 where: short stacking energy: -210.820 Base-Backbone interact. energy: -0.828 local terms energy: -235.193350 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -61.004 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: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -665.145138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.145138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.698403 (E_RNA) where: Base-Base interactions energy: -456.926 where: short stacking energy: -192.957 Base-Backbone interact. energy: -0.697 local terms energy: -208.076209 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -41.692 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: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -623.541772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.541772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.040613 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -183.826 Base-Backbone interact. energy: -0.001 local terms energy: -213.631915 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -529.562458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.562458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.118415 (E_RNA) where: Base-Base interactions energy: -329.389 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.217 local terms energy: -200.511732 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -34.776 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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -474.223014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.223014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.792353 (E_RNA) where: Base-Base interactions energy: -303.543 where: short stacking energy: -157.431 Base-Backbone interact. energy: 2.315 local terms energy: -173.564282 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -24.373 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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -455.192620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.192620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.301785 (E_RNA) where: Base-Base interactions energy: -270.176 where: short stacking energy: -120.940 Base-Backbone interact. energy: -0.923 local terms energy: -186.202852 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -391.907784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.907784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.737529 (E_RNA) where: Base-Base interactions energy: -218.969 where: short stacking energy: -113.690 Base-Backbone interact. energy: -1.523 local terms energy: -172.245313 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -345.946466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.946466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.151888 (E_RNA) where: Base-Base interactions energy: -189.069 where: short stacking energy: -74.289 Base-Backbone interact. energy: -0.542 local terms energy: -156.541556 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -13.233 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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -764.824134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.824134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.117871 (E_RNA) where: Base-Base interactions energy: -513.485 where: short stacking energy: -213.645 Base-Backbone interact. energy: -1.139 local terms energy: -250.493840 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -57.613 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: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -779.621053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.621053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.004710 (E_RNA) where: Base-Base interactions energy: -530.273 where: short stacking energy: -238.230 Base-Backbone interact. energy: -2.448 local terms energy: -247.283827 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -68.899 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -739.325714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.325714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.658103 (E_RNA) where: Base-Base interactions energy: -490.615 where: short stacking energy: -230.417 Base-Backbone interact. energy: -2.760 local terms energy: -246.282246 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -641.902167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.902167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.042000 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -154.807 Base-Backbone interact. energy: -1.127 local terms energy: -218.074839 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -603.261174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.261174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.715231 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -191.379 Base-Backbone interact. energy: 3.267 local terms energy: -194.248377 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -509.190444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.190444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.985598 (E_RNA) where: Base-Base interactions energy: -319.299 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.257 local terms energy: -190.429595 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -472.211086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.211086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.021618 (E_RNA) where: Base-Base interactions energy: -293.777 where: short stacking energy: -147.796 Base-Backbone interact. energy: 0.088 local terms energy: -179.331961 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -28.059 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -466.939175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.939175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.591884 (E_RNA) where: Base-Base interactions energy: -284.744 where: short stacking energy: -138.356 Base-Backbone interact. energy: -1.756 local terms energy: -181.091511 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -358.665138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.665138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.881897 (E_RNA) where: Base-Base interactions energy: -187.618 where: short stacking energy: -89.749 Base-Backbone interact. energy: -0.949 local terms energy: -170.314386 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -361.047660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.047660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.299069 (E_RNA) where: Base-Base interactions energy: -199.542 where: short stacking energy: -88.927 Base-Backbone interact. energy: 6.420 local terms energy: -168.176981 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -11.623 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -769.062167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.062167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.635183 (E_RNA) where: Base-Base interactions energy: -512.773 where: short stacking energy: -225.335 Base-Backbone interact. energy: 0.802 local terms energy: -257.663992 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -67.794 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: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -774.126185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.126185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.213648 (E_RNA) where: Base-Base interactions energy: -510.409 where: short stacking energy: -218.333 Base-Backbone interact. energy: -3.373 local terms energy: -260.430767 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -68.041 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -748.782604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.782604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.469155 (E_RNA) where: Base-Base interactions energy: -492.848 where: short stacking energy: -224.448 Base-Backbone interact. energy: 1.091 local terms energy: -257.711591 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -73.424 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: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -676.552558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.552558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.104824 (E_RNA) where: Base-Base interactions energy: -461.285 where: short stacking energy: -185.019 Base-Backbone interact. energy: -1.863 local terms energy: -213.956798 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -48.301 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: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -626.711586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.711586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.177857 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -167.112 Base-Backbone interact. energy: -1.101 local terms energy: -210.986955 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -42.149 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -504.247054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.247054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.016225 (E_RNA) where: Base-Base interactions energy: -320.124 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.150 local terms energy: -184.742249 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -481.818979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.818979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.320282 (E_RNA) where: Base-Base interactions energy: -281.800 where: short stacking energy: -133.087 Base-Backbone interact. energy: -0.765 local terms energy: -199.754416 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -485.595740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.595740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.135912 (E_RNA) where: Base-Base interactions energy: -297.094 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.673 local terms energy: -189.369469 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -350.973380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.973380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.407791 (E_RNA) where: Base-Base interactions energy: -208.504 where: short stacking energy: -92.445 Base-Backbone interact. energy: 0.646 local terms energy: -143.550137 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: 1.530 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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -350.507000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.507000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.984499 (E_RNA) where: Base-Base interactions energy: -207.082 where: short stacking energy: -101.694 Base-Backbone interact. energy: -0.019 local terms energy: -143.883641 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -14.150 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: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -781.167983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.167983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.410768 (E_RNA) where: Base-Base interactions energy: -531.399 where: short stacking energy: -226.881 Base-Backbone interact. energy: 0.205 local terms energy: -250.217011 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -64.838 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -778.101569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.101569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.276555 (E_RNA) where: Base-Base interactions energy: -521.777 where: short stacking energy: -237.414 Base-Backbone interact. energy: -0.710 local terms energy: -255.790150 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -70.334 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -695.311545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.311545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.669501 (E_RNA) where: Base-Base interactions energy: -466.221 where: short stacking energy: -226.981 Base-Backbone interact. energy: 1.440 local terms energy: -230.887995 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -56.261 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -747.017767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.017767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.129377 (E_RNA) where: Base-Base interactions energy: -486.552 where: short stacking energy: -205.290 Base-Backbone interact. energy: -1.230 local terms energy: -259.347633 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -72.865 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -616.033519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.033519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.845327 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.039 local terms energy: -210.710733 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -505.152471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.152471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.456401 (E_RNA) where: Base-Base interactions energy: -339.307 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.107 local terms energy: -166.042364 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -23.641 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -491.270028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.270028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.708418 (E_RNA) where: Base-Base interactions energy: -311.969 where: short stacking energy: -160.422 Base-Backbone interact. energy: -1.067 local terms energy: -178.673259 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -462.103578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.103578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.634873 (E_RNA) where: Base-Base interactions energy: -288.602 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.837 local terms energy: -173.195345 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -377.819226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.819226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.088739 (E_RNA) where: Base-Base interactions energy: -208.585 where: short stacking energy: -99.074 Base-Backbone interact. energy: -1.199 local terms energy: -168.304665 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -18.663 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -320.755809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.755809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.182280 (E_RNA) where: Base-Base interactions energy: -169.578 where: short stacking energy: -71.120 Base-Backbone interact. energy: -0.739 local terms energy: -154.864502 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 4.426 (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: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -776.593200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.593200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.899600 (E_RNA) where: Base-Base interactions energy: -531.037 where: short stacking energy: -222.049 Base-Backbone interact. energy: -0.512 local terms energy: -245.351168 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -58.934 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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -795.537885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.537885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.330411 (E_RNA) where: Base-Base interactions energy: -545.144 where: short stacking energy: -234.600 Base-Backbone interact. energy: -1.057 local terms energy: -250.130013 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -66.518 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -703.468709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.468709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.705066 (E_RNA) where: Base-Base interactions energy: -470.817 where: short stacking energy: -200.332 Base-Backbone interact. energy: 0.549 local terms energy: -233.437208 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -697.489989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.489989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.911433 (E_RNA) where: Base-Base interactions energy: -450.685 where: short stacking energy: -198.838 Base-Backbone interact. energy: 0.479 local terms energy: -247.706256 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -64.121 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: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -603.575516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.575516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742937 (E_RNA) where: Base-Base interactions energy: -397.738 where: short stacking energy: -176.950 Base-Backbone interact. energy: -1.484 local terms energy: -204.521718 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -44.820 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: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -512.400058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.400058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.359795 (E_RNA) where: Base-Base interactions energy: -318.323 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.649 local terms energy: -194.387924 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -497.089328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.089328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.510679 (E_RNA) where: Base-Base interactions energy: -316.226 where: short stacking energy: -139.310 Base-Backbone interact. energy: -0.077 local terms energy: -181.207304 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -34.977 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: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -406.315002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.315002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.431410 (E_RNA) where: Base-Base interactions energy: -230.006 where: short stacking energy: -116.436 Base-Backbone interact. energy: -2.857 local terms energy: -174.568021 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -433.033121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.033121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.139517 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -104.668 Base-Backbone interact. energy: -1.494 local terms energy: -172.443437 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -21.031 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: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -364.042332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.042332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.797814 (E_RNA) where: Base-Base interactions energy: -215.766 where: short stacking energy: -109.559 Base-Backbone interact. energy: -1.935 local terms energy: -147.097298 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -792.163276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.163276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.202092 (E_RNA) where: Base-Base interactions energy: -531.600 where: short stacking energy: -237.937 Base-Backbone interact. energy: -1.582 local terms energy: -259.020098 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -70.613 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: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -759.829106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.829106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.756851 (E_RNA) where: Base-Base interactions energy: -519.150 where: short stacking energy: -214.452 Base-Backbone interact. energy: -0.241 local terms energy: -241.365737 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -706.613193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.613193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.827721 (E_RNA) where: Base-Base interactions energy: -459.679 where: short stacking energy: -213.126 Base-Backbone interact. energy: -0.341 local terms energy: -246.807826 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -61.353 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -668.435495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.435495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.814257 (E_RNA) where: Base-Base interactions energy: -460.256 where: short stacking energy: -203.087 Base-Backbone interact. energy: 0.701 local terms energy: -209.258693 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -614.572532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.572532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.094034 (E_RNA) where: Base-Base interactions energy: -414.578 where: short stacking energy: -186.881 Base-Backbone interact. energy: -1.466 local terms energy: -199.049163 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -41.922 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: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -528.670279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.670279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.342030 (E_RNA) where: Base-Base interactions energy: -334.880 where: short stacking energy: -152.312 Base-Backbone interact. energy: -1.519 local terms energy: -192.942345 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -496.166401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.166401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.674473 (E_RNA) where: Base-Base interactions energy: -309.711 where: short stacking energy: -125.418 Base-Backbone interact. energy: -1.340 local terms energy: -185.623566 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -412.266307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.266307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.407411 (E_RNA) where: Base-Base interactions energy: -242.043 where: short stacking energy: -101.179 Base-Backbone interact. energy: 0.399 local terms energy: -170.762786 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -15.874 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: 376 Temperature: 1.300000 Total energy: -460.189489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.189489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.363183 (E_RNA) where: Base-Base interactions energy: -278.565 where: short stacking energy: -127.723 Base-Backbone interact. energy: -0.765 local terms energy: -181.033737 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -32.693 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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -354.747203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.747203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.887284 (E_RNA) where: Base-Base interactions energy: -203.548 where: short stacking energy: -99.427 Base-Backbone interact. energy: -1.077 local terms energy: -150.261447 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -18.450 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: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -805.649965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.649965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.749036 (E_RNA) where: Base-Base interactions energy: -546.155 where: short stacking energy: -246.958 Base-Backbone interact. energy: -0.935 local terms energy: -258.659054 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -75.702 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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -758.552975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.552975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.235424 (E_RNA) where: Base-Base interactions energy: -500.892 where: short stacking energy: -219.836 Base-Backbone interact. energy: -0.780 local terms energy: -257.563567 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -56.514 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -702.430376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.430376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.749387 (E_RNA) where: Base-Base interactions energy: -445.010 where: short stacking energy: -209.219 Base-Backbone interact. energy: 0.787 local terms energy: -259.526739 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -675.185902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.185902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.587130 (E_RNA) where: Base-Base interactions energy: -449.145 where: short stacking energy: -181.296 Base-Backbone interact. energy: -1.149 local terms energy: -225.293546 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -600.835515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.835515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.973343 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -189.018 Base-Backbone interact. energy: -0.753 local terms energy: -175.145068 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -44.331 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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -556.707004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.707004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.872558 (E_RNA) where: Base-Base interactions energy: -367.116 where: short stacking energy: -165.728 Base-Backbone interact. energy: 1.508 local terms energy: -191.264612 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -33.447 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: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -443.550815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.550815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.425213 (E_RNA) where: Base-Base interactions energy: -271.437 where: short stacking energy: -113.495 Base-Backbone interact. energy: -2.236 local terms energy: -170.752162 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -454.024803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.024803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.879215 (E_RNA) where: Base-Base interactions energy: -264.938 where: short stacking energy: -126.783 Base-Backbone interact. energy: 1.664 local terms energy: -191.605426 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -28.989 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: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -386.958662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.958662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.531962 (E_RNA) where: Base-Base interactions energy: -234.720 where: short stacking energy: -109.556 Base-Backbone interact. energy: -1.412 local terms energy: -151.400603 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -376.773351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.773351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.999650 (E_RNA) where: Base-Base interactions energy: -214.151 where: short stacking energy: -103.551 Base-Backbone interact. energy: -1.142 local terms energy: -161.707088 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -3.924 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: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -803.125314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.125314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.275170 (E_RNA) where: Base-Base interactions energy: -531.481 where: short stacking energy: -243.788 Base-Backbone interact. energy: -0.684 local terms energy: -271.110671 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -79.049 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: 378 Temperature: 0.950000 Total energy: -800.565298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.565298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.998883 (E_RNA) where: Base-Base interactions energy: -538.199 where: short stacking energy: -229.061 Base-Backbone interact. energy: -0.243 local terms energy: -262.556212 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -68.891 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -697.083498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.083498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.865219 (E_RNA) where: Base-Base interactions energy: -482.168 where: short stacking energy: -203.290 Base-Backbone interact. energy: -0.567 local terms energy: -215.130878 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -681.641910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.641910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.159304 (E_RNA) where: Base-Base interactions energy: -461.826 where: short stacking energy: -190.251 Base-Backbone interact. energy: -0.199 local terms energy: -220.134485 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -56.517 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -586.169420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.169420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.224920 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -176.207 Base-Backbone interact. energy: -1.852 local terms energy: -185.376613 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -576.062925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.062925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.757410 (E_RNA) where: Base-Base interactions energy: -370.843 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.509 local terms energy: -205.404496 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -494.259170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.259170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.518449 (E_RNA) where: Base-Base interactions energy: -306.503 where: short stacking energy: -128.457 Base-Backbone interact. energy: 0.517 local terms energy: -188.532533 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -30.724 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -458.622434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.622434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.303636 (E_RNA) where: Base-Base interactions energy: -274.895 where: short stacking energy: -148.157 Base-Backbone interact. energy: -1.516 local terms energy: -182.893275 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -370.087047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.792482 (E_RNA) where: Base-Base interactions energy: -222.737 where: short stacking energy: -110.711 Base-Backbone interact. energy: 1.733 local terms energy: -149.788420 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -20.887 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: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -370.634828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.634828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.787361 (E_RNA) where: Base-Base interactions energy: -203.686 where: short stacking energy: -90.513 Base-Backbone interact. energy: -1.015 local terms energy: -168.086512 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -802.111555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.111555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.543934 (E_RNA) where: Base-Base interactions energy: -543.136 where: short stacking energy: -238.210 Base-Backbone interact. energy: -0.483 local terms energy: -258.924341 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -74.003 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: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -766.669261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.669261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.004372 (E_RNA) where: Base-Base interactions energy: -511.046 where: short stacking energy: -215.787 Base-Backbone interact. energy: -0.933 local terms energy: -255.025020 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -64.721 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -686.724998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.724998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.834586 (E_RNA) where: Base-Base interactions energy: -457.827 where: short stacking energy: -189.607 Base-Backbone interact. energy: -1.491 local terms energy: -227.516550 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -48.687 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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -682.326096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.326096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.254173 (E_RNA) where: Base-Base interactions energy: -455.582 where: short stacking energy: -205.062 Base-Backbone interact. energy: -0.673 local terms energy: -227.999111 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -565.909085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.909085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.085386 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.922 local terms energy: -189.858531 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -568.306080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.306080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.782953 (E_RNA) where: Base-Base interactions energy: -364.956 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.769 local terms energy: -203.057117 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -38.311 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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -517.047846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.047846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.275651 (E_RNA) where: Base-Base interactions energy: -322.721 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.034 local terms energy: -195.519877 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -450.975884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.975884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.277267 (E_RNA) where: Base-Base interactions energy: -274.719 where: short stacking energy: -135.864 Base-Backbone interact. energy: 1.834 local terms energy: -179.392964 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -357.760463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.760463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.958228 (E_RNA) where: Base-Base interactions energy: -214.718 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.660 local terms energy: -142.580763 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -436.532109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.532109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.034782 (E_RNA) where: Base-Base interactions energy: -277.144 where: short stacking energy: -123.932 Base-Backbone interact. energy: -1.249 local terms energy: -160.641748 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -801.873046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.873046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.197849 (E_RNA) where: Base-Base interactions energy: -553.137 where: short stacking energy: -245.274 Base-Backbone interact. energy: -0.051 local terms energy: -249.009877 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -70.025 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -763.588781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.588781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.398116 (E_RNA) where: Base-Base interactions energy: -514.245 where: short stacking energy: -218.999 Base-Backbone interact. energy: -0.414 local terms energy: -249.739020 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -700.437845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.437845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.540180 (E_RNA) where: Base-Base interactions energy: -461.733 where: short stacking energy: -194.493 Base-Backbone interact. energy: -0.790 local terms energy: -238.017506 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -55.410 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: 380 Temperature: 1.050000 Total energy: -679.511916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.511916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.951790 (E_RNA) where: Base-Base interactions energy: -466.059 where: short stacking energy: -192.691 Base-Backbone interact. energy: -0.794 local terms energy: -213.098227 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -590.990867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.990867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.100508 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.563 local terms energy: -212.923448 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -35.579 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -571.756014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.756014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563407 (E_RNA) where: Base-Base interactions energy: -376.813 where: short stacking energy: -148.276 Base-Backbone interact. energy: 1.097 local terms energy: -196.846772 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -31.778 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -553.047712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.047712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632088 (E_RNA) where: Base-Base interactions energy: -370.454 where: short stacking energy: -178.565 Base-Backbone interact. energy: -1.395 local terms energy: -181.783231 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -41.658 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: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -444.801562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.801562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.007415 (E_RNA) where: Base-Base interactions energy: -259.300 where: short stacking energy: -125.255 Base-Backbone interact. energy: -1.003 local terms energy: -184.704589 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -27.253 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -438.258487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.258487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.854276 (E_RNA) where: Base-Base interactions energy: -271.172 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.273 local terms energy: -167.409149 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -333.184327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.184327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.689286 (E_RNA) where: Base-Base interactions energy: -193.804 where: short stacking energy: -83.834 Base-Backbone interact. energy: -1.042 local terms energy: -139.843413 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: 3.573 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -797.946678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.946678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.103961 (E_RNA) where: Base-Base interactions energy: -532.090 where: short stacking energy: -230.449 Base-Backbone interact. energy: -0.411 local terms energy: -265.602983 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -74.079 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -776.684885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.684885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.797887 (E_RNA) where: Base-Base interactions energy: -535.117 where: short stacking energy: -240.263 Base-Backbone interact. energy: -0.459 local terms energy: -241.222223 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -62.518 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -703.564966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.564966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.203739 (E_RNA) where: Base-Base interactions energy: -455.033 where: short stacking energy: -202.583 Base-Backbone interact. energy: -0.941 local terms energy: -248.229463 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -683.310126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.310126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.643162 (E_RNA) where: Base-Base interactions energy: -456.594 where: short stacking energy: -196.369 Base-Backbone interact. energy: -0.556 local terms energy: -226.493281 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -45.301 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -598.304707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.304707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.342201 (E_RNA) where: Base-Base interactions energy: -403.461 where: short stacking energy: -159.624 Base-Backbone interact. energy: 2.309 local terms energy: -197.189902 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -32.663 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: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -594.526954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.526954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.909951 (E_RNA) where: Base-Base interactions energy: -381.236 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.006 local terms energy: -214.667778 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -547.290862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.290862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.363865 (E_RNA) where: Base-Base interactions energy: -364.454 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.455 local terms energy: -182.454075 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -28.990 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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -438.486597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.486597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.945401 (E_RNA) where: Base-Base interactions energy: -242.339 where: short stacking energy: -112.595 Base-Backbone interact. energy: -3.487 local terms energy: -195.119541 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -468.210521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.210521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.549509 (E_RNA) where: Base-Base interactions energy: -285.578 where: short stacking energy: -139.327 Base-Backbone interact. energy: -1.536 local terms energy: -182.435958 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -35.720 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -357.547608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.547608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.840599 (E_RNA) where: Base-Base interactions energy: -197.245 where: short stacking energy: -94.997 Base-Backbone interact. energy: 0.205 local terms energy: -160.800674 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -8.494 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -803.405637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.405637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.562970 (E_RNA) where: Base-Base interactions energy: -543.308 where: short stacking energy: -252.395 Base-Backbone interact. energy: 0.545 local terms energy: -260.799765 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -70.754 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -768.679875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.679875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.354693 (E_RNA) where: Base-Base interactions energy: -526.921 where: short stacking energy: -238.263 Base-Backbone interact. energy: -1.356 local terms energy: -241.076822 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -66.259 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -700.217319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.217319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.562844 (E_RNA) where: Base-Base interactions energy: -460.747 where: short stacking energy: -201.070 Base-Backbone interact. energy: -0.912 local terms energy: -238.904184 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -60.081 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: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -656.548641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.548641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.433787 (E_RNA) where: Base-Base interactions energy: -447.780 where: short stacking energy: -186.203 Base-Backbone interact. energy: -0.731 local terms energy: -208.922069 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -32.832 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: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -619.046911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.046911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.485306 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -179.077 Base-Backbone interact. energy: 0.336 local terms energy: -208.012570 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -42.524 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: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -624.194036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.194036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.779833 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -172.324 Base-Backbone interact. energy: 2.669 local terms energy: -214.286913 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -45.416 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: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -513.493318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.493318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.846453 (E_RNA) where: Base-Base interactions energy: -334.601 where: short stacking energy: -129.435 Base-Backbone interact. energy: 2.745 local terms energy: -181.991046 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -450.808756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.808756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.711889 (E_RNA) where: Base-Base interactions energy: -279.968 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.032 local terms energy: -172.711511 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 1.903 (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: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -418.624999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.624999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.893177 (E_RNA) where: Base-Base interactions energy: -266.043 where: short stacking energy: -132.871 Base-Backbone interact. energy: -0.557 local terms energy: -152.292795 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -19.315 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -336.070671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.070671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.361871 (E_RNA) where: Base-Base interactions energy: -195.440 where: short stacking energy: -92.906 Base-Backbone interact. energy: -0.724 local terms energy: -140.198237 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -7.153 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: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -799.795264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.795264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.833362 (E_RNA) where: Base-Base interactions energy: -534.473 where: short stacking energy: -253.982 Base-Backbone interact. energy: -0.505 local terms energy: -264.855636 where: bonds (distance) C4'-P energy: -59.130 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -69.849 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: 383 Temperature: 0.950000 Total energy: -756.412698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.412698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.183797 (E_RNA) where: Base-Base interactions energy: -508.027 where: short stacking energy: -203.741 Base-Backbone interact. energy: -1.268 local terms energy: -247.888003 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -59.105 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -703.014262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.014262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.208617 (E_RNA) where: Base-Base interactions energy: -470.442 where: short stacking energy: -216.946 Base-Backbone interact. energy: -1.197 local terms energy: -231.570411 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -656.638052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.638052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.725407 (E_RNA) where: Base-Base interactions energy: -456.525 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.099 local terms energy: -200.101329 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -595.815655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.842099 (E_RNA) where: Base-Base interactions energy: -375.427 where: short stacking energy: -186.059 Base-Backbone interact. energy: -0.738 local terms energy: -220.676949 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -599.525297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.525297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.757476 (E_RNA) where: Base-Base interactions energy: -400.218 where: short stacking energy: -183.630 Base-Backbone interact. energy: 1.099 local terms energy: -201.638452 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -542.333360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.333360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.711096 (E_RNA) where: Base-Base interactions energy: -353.061 where: short stacking energy: -139.097 Base-Backbone interact. energy: -0.512 local terms energy: -189.138262 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -36.904 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: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -430.236832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.236832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.481158 (E_RNA) where: Base-Base interactions energy: -252.835 where: short stacking energy: -121.051 Base-Backbone interact. energy: -0.408 local terms energy: -178.237672 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -417.375085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.375085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.543188 (E_RNA) where: Base-Base interactions energy: -234.627 where: short stacking energy: -115.503 Base-Backbone interact. energy: -0.655 local terms energy: -183.261516 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -25.905 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -343.827098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.827098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.403025 (E_RNA) where: Base-Base interactions energy: -198.412 where: short stacking energy: -78.945 Base-Backbone interact. energy: -1.980 local terms energy: -144.010943 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -788.981506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.981506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.002309 (E_RNA) where: Base-Base interactions energy: -537.835 where: short stacking energy: -237.774 Base-Backbone interact. energy: -1.920 local terms energy: -249.246802 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -764.207281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.207281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.020184 (E_RNA) where: Base-Base interactions energy: -507.517 where: short stacking energy: -210.247 Base-Backbone interact. energy: -2.787 local terms energy: -254.716323 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -61.108 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -700.637185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.637185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.791386 (E_RNA) where: Base-Base interactions energy: -467.463 where: short stacking energy: -199.889 Base-Backbone interact. energy: -0.706 local terms energy: -232.622199 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -63.408 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: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -653.534732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.534732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.740715 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -184.711 Base-Backbone interact. energy: -0.617 local terms energy: -220.894178 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -579.209155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.926499 (E_RNA) where: Base-Base interactions energy: -389.826 where: short stacking energy: -158.502 Base-Backbone interact. energy: -1.780 local terms energy: -188.320831 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -42.745 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: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -594.997374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.997374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.202185 (E_RNA) where: Base-Base interactions energy: -388.358 where: short stacking energy: -171.039 Base-Backbone interact. energy: 0.811 local terms energy: -207.655571 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -45.318 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: 384 Temperature: 1.200000 Total energy: -556.770665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.770665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.483439 (E_RNA) where: Base-Base interactions energy: -355.543 where: short stacking energy: -152.521 Base-Backbone interact. energy: 2.005 local terms energy: -203.945634 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -44.743 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: 384 Temperature: 1.250000 Total energy: -431.264109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.264109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.743433 (E_RNA) where: Base-Base interactions energy: -266.192 where: short stacking energy: -125.493 Base-Backbone interact. energy: -1.371 local terms energy: -164.179889 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -341.485041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.485041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.869089 (E_RNA) where: Base-Base interactions energy: -198.689 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.326 local terms energy: -142.854124 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -7.324 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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -374.893274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.893274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.868544 (E_RNA) where: Base-Base interactions energy: -193.459 where: short stacking energy: -103.273 Base-Backbone interact. energy: -1.240 local terms energy: -183.169215 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -791.777490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.777490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.789256 (E_RNA) where: Base-Base interactions energy: -520.587 where: short stacking energy: -227.879 Base-Backbone interact. energy: -1.116 local terms energy: -270.086536 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -74.956 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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -779.209266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.209266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.619687 (E_RNA) where: Base-Base interactions energy: -525.198 where: short stacking energy: -218.276 Base-Backbone interact. energy: -1.194 local terms energy: -253.228099 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -58.962 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -694.087144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.087144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.220012 (E_RNA) where: Base-Base interactions energy: -460.182 where: short stacking energy: -224.598 Base-Backbone interact. energy: -0.268 local terms energy: -233.770188 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -70.047 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -682.961467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.961467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.178466 (E_RNA) where: Base-Base interactions energy: -455.638 where: short stacking energy: -197.897 Base-Backbone interact. energy: -0.733 local terms energy: -226.807780 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -581.878305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.878305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383877 (E_RNA) where: Base-Base interactions energy: -370.420 where: short stacking energy: -161.225 Base-Backbone interact. energy: -1.749 local terms energy: -210.214474 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -577.399238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.696322 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.655 local terms energy: -200.903248 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -489.251749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.251749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.122199 (E_RNA) where: Base-Base interactions energy: -309.140 where: short stacking energy: -123.210 Base-Backbone interact. energy: 1.886 local terms energy: -182.868328 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -430.940554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.940554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.728927 (E_RNA) where: Base-Base interactions energy: -266.561 where: short stacking energy: -124.756 Base-Backbone interact. energy: -0.527 local terms energy: -164.640938 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -353.561148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.561148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.822441 (E_RNA) where: Base-Base interactions energy: -199.147 where: short stacking energy: -93.721 Base-Backbone interact. energy: -0.870 local terms energy: -153.805441 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -8.725 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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -388.955104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.955104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.513355 (E_RNA) where: Base-Base interactions energy: -235.221 where: short stacking energy: -93.190 Base-Backbone interact. energy: 5.929 local terms energy: -160.222094 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -791.392759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.392759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.655391 (E_RNA) where: Base-Base interactions energy: -548.953 where: short stacking energy: -227.115 Base-Backbone interact. energy: -0.681 local terms energy: -242.021756 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -777.869012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.869012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.227262 (E_RNA) where: Base-Base interactions energy: -519.959 where: short stacking energy: -230.553 Base-Backbone interact. energy: -1.339 local terms energy: -256.928688 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -68.467 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: 386 Temperature: 1.000000 Total energy: -704.600720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.600720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.734602 (E_RNA) where: Base-Base interactions energy: -471.648 where: short stacking energy: -195.687 Base-Backbone interact. energy: 1.220 local terms energy: -234.306244 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -672.060839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.060839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.111899 (E_RNA) where: Base-Base interactions energy: -461.952 where: short stacking energy: -199.009 Base-Backbone interact. energy: 2.431 local terms energy: -212.590150 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -52.089 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -625.574454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.574454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.022320 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.654 local terms energy: -189.633688 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -567.657294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.657294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.942370 (E_RNA) where: Base-Base interactions energy: -372.826 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.696 local terms energy: -194.420128 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -459.968464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.968464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.139982 (E_RNA) where: Base-Base interactions energy: -281.777 where: short stacking energy: -119.038 Base-Backbone interact. energy: -0.709 local terms energy: -178.654530 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -411.511632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.511632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.247836 (E_RNA) where: Base-Base interactions energy: -232.579 where: short stacking energy: -109.090 Base-Backbone interact. energy: 1.356 local terms energy: -181.024927 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -443.313581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.313581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.611150 (E_RNA) where: Base-Base interactions energy: -273.421 where: short stacking energy: -124.009 Base-Backbone interact. energy: 0.100 local terms energy: -170.290146 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -338.874021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.874021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.489744 (E_RNA) where: Base-Base interactions energy: -191.579 where: short stacking energy: -97.413 Base-Backbone interact. energy: -0.773 local terms energy: -147.137642 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -798.986077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.986077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.698966 (E_RNA) where: Base-Base interactions energy: -549.564 where: short stacking energy: -225.961 Base-Backbone interact. energy: -0.664 local terms energy: -249.470785 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -65.261 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -782.016747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.016747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.060766 (E_RNA) where: Base-Base interactions energy: -523.418 where: short stacking energy: -238.768 Base-Backbone interact. energy: -1.841 local terms energy: -256.802177 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -70.636 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -683.203962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.203962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.480979 (E_RNA) where: Base-Base interactions energy: -448.203 where: short stacking energy: -181.417 Base-Backbone interact. energy: 1.964 local terms energy: -237.241277 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -47.997 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: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -661.583693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.583693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.935637 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -186.366 Base-Backbone interact. energy: 0.163 local terms energy: -222.209918 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -53.392 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: 387 Temperature: 1.100000 Total energy: -639.022590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.022590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.819346 (E_RNA) where: Base-Base interactions energy: -427.331 where: short stacking energy: -191.955 Base-Backbone interact. energy: 0.839 local terms energy: -213.327098 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -43.976 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: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -544.760453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.760453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.567396 (E_RNA) where: Base-Base interactions energy: -344.172 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.233 local terms energy: -201.162652 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -34.898 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -489.549697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.549697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.806551 (E_RNA) where: Base-Base interactions energy: -296.415 where: short stacking energy: -133.753 Base-Backbone interact. energy: -1.408 local terms energy: -192.984083 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -423.500884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.500884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.203845 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -101.725 Base-Backbone interact. energy: -0.111 local terms energy: -181.680130 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -18.306 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -479.585901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.585901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.848150 (E_RNA) where: Base-Base interactions energy: -272.689 where: short stacking energy: -131.507 Base-Backbone interact. energy: -1.371 local terms energy: -205.787691 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -35.383 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: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -343.604001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.604001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.419612 (E_RNA) where: Base-Base interactions energy: -192.821 where: short stacking energy: -88.854 Base-Backbone interact. energy: 0.650 local terms energy: -152.248423 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -808.740125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.740125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.993383 (E_RNA) where: Base-Base interactions energy: -557.532 where: short stacking energy: -230.251 Base-Backbone interact. energy: -0.862 local terms energy: -250.599640 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -772.611910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.611910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.128980 (E_RNA) where: Base-Base interactions energy: -515.591 where: short stacking energy: -235.491 Base-Backbone interact. energy: 1.380 local terms energy: -258.918185 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -699.237534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.237534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.350968 (E_RNA) where: Base-Base interactions energy: -459.069 where: short stacking energy: -196.901 Base-Backbone interact. energy: -0.519 local terms energy: -239.762968 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -683.613854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.613854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.874572 (E_RNA) where: Base-Base interactions energy: -470.540 where: short stacking energy: -196.668 Base-Backbone interact. energy: 0.032 local terms energy: -213.366717 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -52.781 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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -642.763291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.763291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.457999 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -192.116 Base-Backbone interact. energy: -0.115 local terms energy: -206.588401 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -528.876470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.876470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.309801 (E_RNA) where: Base-Base interactions energy: -326.525 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.855 local terms energy: -201.929747 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -34.445 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -519.963093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.963093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168089 (E_RNA) where: Base-Base interactions energy: -328.421 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.672 local terms energy: -191.074678 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -34.127 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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -426.660104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.660104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.801194 (E_RNA) where: Base-Base interactions energy: -235.334 where: short stacking energy: -117.033 Base-Backbone interact. energy: 3.483 local terms energy: -194.950883 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -29.330 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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -461.918433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.918433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.329137 (E_RNA) where: Base-Base interactions energy: -292.250 where: short stacking energy: -132.651 Base-Backbone interact. energy: 1.821 local terms energy: -171.900418 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -27.110 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: 388 Temperature: 1.350000 Total energy: -316.813991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.813991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.297419 (E_RNA) where: Base-Base interactions energy: -173.047 where: short stacking energy: -77.377 Base-Backbone interact. energy: -1.159 local terms energy: -143.091684 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -12.531 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: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -795.517743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.517743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.864060 (E_RNA) where: Base-Base interactions energy: -543.480 where: short stacking energy: -239.952 Base-Backbone interact. energy: 0.115 local terms energy: -252.498774 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -63.109 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: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -788.843901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.843901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.029445 (E_RNA) where: Base-Base interactions energy: -540.280 where: short stacking energy: -230.640 Base-Backbone interact. energy: -1.217 local terms energy: -247.532058 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -71.693 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -677.673401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.673401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.549322 (E_RNA) where: Base-Base interactions energy: -455.147 where: short stacking energy: -183.763 Base-Backbone interact. energy: 3.540 local terms energy: -226.942810 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -694.720683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.720683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.832327 (E_RNA) where: Base-Base interactions energy: -462.909 where: short stacking energy: -198.756 Base-Backbone interact. energy: 1.757 local terms energy: -233.680810 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -62.827 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: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -651.567689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.567689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.922430 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -182.497 Base-Backbone interact. energy: -0.465 local terms energy: -222.220109 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -52.510 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: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -532.114028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.548963 (E_RNA) where: Base-Base interactions energy: -342.208 where: short stacking energy: -146.320 Base-Backbone interact. energy: -1.914 local terms energy: -189.426925 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -472.989706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.989706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.191528 (E_RNA) where: Base-Base interactions energy: -273.214 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.139 local terms energy: -199.838396 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -34.756 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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -468.974074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.974074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.227817 (E_RNA) where: Base-Base interactions energy: -297.736 where: short stacking energy: -116.375 Base-Backbone interact. energy: -3.305 local terms energy: -169.186403 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 1.254 (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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -350.859615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.859615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.061068 (E_RNA) where: Base-Base interactions energy: -190.407 where: short stacking energy: -95.527 Base-Backbone interact. energy: 3.341 local terms energy: -163.995821 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -15.799 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: 389 Temperature: 1.350000 Total energy: -298.581013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.581013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.044992 (E_RNA) where: Base-Base interactions energy: -173.769 where: short stacking energy: -84.928 Base-Backbone interact. energy: -0.561 local terms energy: -124.715230 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -2.727 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: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -791.692198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.692198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.195641 (E_RNA) where: Base-Base interactions energy: -549.160 where: short stacking energy: -219.878 Base-Backbone interact. energy: 4.278 local terms energy: -247.313034 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -66.909 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -781.676805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.676805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.726758 (E_RNA) where: Base-Base interactions energy: -520.283 where: short stacking energy: -235.187 Base-Backbone interact. energy: -0.822 local terms energy: -260.622559 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -735.980188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.980188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.049467 (E_RNA) where: Base-Base interactions energy: -483.354 where: short stacking energy: -212.114 Base-Backbone interact. energy: 1.731 local terms energy: -254.426381 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -63.579 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: 390 Temperature: 1.050000 Total energy: -693.008780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.008780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.563112 (E_RNA) where: Base-Base interactions energy: -465.414 where: short stacking energy: -192.618 Base-Backbone interact. energy: 0.909 local terms energy: -229.058504 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -52.130 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: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -665.471145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.471145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.778262 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -191.107 Base-Backbone interact. energy: -0.566 local terms energy: -222.843642 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -55.289 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: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -544.546387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.546387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011993 (E_RNA) where: Base-Base interactions energy: -319.861 where: short stacking energy: -169.993 Base-Backbone interact. energy: 0.967 local terms energy: -226.117766 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -48.762 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -479.809747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.809747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.350791 (E_RNA) where: Base-Base interactions energy: -303.418 where: short stacking energy: -148.423 Base-Backbone interact. energy: 2.422 local terms energy: -179.355352 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -31.274 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: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -452.655549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.655549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.968380 (E_RNA) where: Base-Base interactions energy: -279.831 where: short stacking energy: -117.749 Base-Backbone interact. energy: -1.674 local terms energy: -171.462983 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -16.481 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: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -357.143114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.143114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.083184 (E_RNA) where: Base-Base interactions energy: -202.269 where: short stacking energy: -109.717 Base-Backbone interact. energy: -0.974 local terms energy: -154.839658 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -348.006871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.006871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.546028 (E_RNA) where: Base-Base interactions energy: -191.264 where: short stacking energy: -95.953 Base-Backbone interact. energy: -0.691 local terms energy: -156.591413 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -786.077950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.077950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.850687 (E_RNA) where: Base-Base interactions energy: -549.564 where: short stacking energy: -239.659 Base-Backbone interact. energy: -0.766 local terms energy: -236.520660 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -769.802032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.802032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.864504 (E_RNA) where: Base-Base interactions energy: -520.437 where: short stacking energy: -227.156 Base-Backbone interact. energy: -0.581 local terms energy: -248.845741 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -68.703 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -766.925717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.925717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.974265 (E_RNA) where: Base-Base interactions energy: -517.867 where: short stacking energy: -237.916 Base-Backbone interact. energy: -1.122 local terms energy: -247.986082 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -71.975 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: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -659.438944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.438944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.292163 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -185.637 Base-Backbone interact. energy: -1.675 local terms energy: -228.491439 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -52.266 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -646.730889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.730889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.993277 (E_RNA) where: Base-Base interactions energy: -434.055 where: short stacking energy: -183.061 Base-Backbone interact. energy: -0.665 local terms energy: -212.273033 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -515.889863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.889863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.481477 (E_RNA) where: Base-Base interactions energy: -320.175 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.716 local terms energy: -195.590971 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -478.913429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.913429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.075594 (E_RNA) where: Base-Base interactions energy: -310.606 where: short stacking energy: -133.410 Base-Backbone interact. energy: 1.053 local terms energy: -169.522777 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -21.727 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -459.328818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.328818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.315513 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -115.386 Base-Backbone interact. energy: -1.673 local terms energy: -176.346005 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -341.428296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.428296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.220061 (E_RNA) where: Base-Base interactions energy: -183.630 where: short stacking energy: -94.294 Base-Backbone interact. energy: -0.282 local terms energy: -160.308197 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -311.304753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.304753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.983180 (E_RNA) where: Base-Base interactions energy: -166.449 where: short stacking energy: -67.646 Base-Backbone interact. energy: -0.162 local terms energy: -145.371661 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -800.780494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.780494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.354428 (E_RNA) where: Base-Base interactions energy: -539.369 where: short stacking energy: -232.325 Base-Backbone interact. energy: -0.827 local terms energy: -261.158655 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -69.273 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -761.653436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.653436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.391833 (E_RNA) where: Base-Base interactions energy: -501.992 where: short stacking energy: -230.303 Base-Backbone interact. energy: 5.103 local terms energy: -265.503462 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -754.138641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.138641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.259549 (E_RNA) where: Base-Base interactions energy: -504.033 where: short stacking energy: -235.296 Base-Backbone interact. energy: -0.471 local terms energy: -249.754864 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -76.936 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -663.859844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.859844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.988786 (E_RNA) where: Base-Base interactions energy: -457.112 where: short stacking energy: -200.099 Base-Backbone interact. energy: 0.449 local terms energy: -207.326450 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -51.674 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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -645.918951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.918951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.812898 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -192.920 Base-Backbone interact. energy: 5.423 local terms energy: -221.159485 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -50.147 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: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -503.571604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.571604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.807154 (E_RNA) where: Base-Base interactions energy: -296.308 where: short stacking energy: -145.769 Base-Backbone interact. energy: -1.199 local terms energy: -206.299826 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -488.471223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.471223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.925360 (E_RNA) where: Base-Base interactions energy: -283.976 where: short stacking energy: -145.851 Base-Backbone interact. energy: 1.598 local terms energy: -206.546592 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -33.949 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -465.762448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.762448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.184085 (E_RNA) where: Base-Base interactions energy: -273.720 where: short stacking energy: -130.729 Base-Backbone interact. energy: -2.297 local terms energy: -190.167190 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -369.594497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.594497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.215848 (E_RNA) where: Base-Base interactions energy: -202.932 where: short stacking energy: -99.986 Base-Backbone interact. energy: -0.469 local terms energy: -166.814729 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -8.468 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: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -353.905367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.905367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.441447 (E_RNA) where: Base-Base interactions energy: -197.558 where: short stacking energy: -86.133 Base-Backbone interact. energy: -0.435 local terms energy: -159.448680 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 3.536 (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: 393 Temperature: 0.900000 Total energy: -796.486004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.486004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.506468 (E_RNA) where: Base-Base interactions energy: -542.024 where: short stacking energy: -233.291 Base-Backbone interact. energy: 1.728 local terms energy: -256.210722 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -69.385 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -771.644032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.644032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.699083 (E_RNA) where: Base-Base interactions energy: -530.061 where: short stacking energy: -230.863 Base-Backbone interact. energy: 2.137 local terms energy: -243.775204 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -67.258 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: 393 Temperature: 1.000000 Total energy: -747.674754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.674754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.316742 (E_RNA) where: Base-Base interactions energy: -497.267 where: short stacking energy: -225.486 Base-Backbone interact. energy: 5.739 local terms energy: -256.788588 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -70.932 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: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -668.206114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.206114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.280489 (E_RNA) where: Base-Base interactions energy: -453.384 where: short stacking energy: -185.464 Base-Backbone interact. energy: 0.164 local terms energy: -215.060087 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.520 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: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -649.308187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.308187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.844375 (E_RNA) where: Base-Base interactions energy: -434.175 where: short stacking energy: -173.408 Base-Backbone interact. energy: 1.197 local terms energy: -216.866317 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -522.890985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.890985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.823069 (E_RNA) where: Base-Base interactions energy: -339.557 where: short stacking energy: -146.624 Base-Backbone interact. energy: -1.844 local terms energy: -182.422342 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -41.939 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: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -506.729623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.729623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.037002 (E_RNA) where: Base-Base interactions energy: -316.531 where: short stacking energy: -145.980 Base-Backbone interact. energy: 3.303 local terms energy: -193.809510 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -38.176 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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -423.688379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.688379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.365149 (E_RNA) where: Base-Base interactions energy: -250.859 where: short stacking energy: -112.508 Base-Backbone interact. energy: -1.287 local terms energy: -172.219229 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -19.275 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -392.682544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.682544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.033233 (E_RNA) where: Base-Base interactions energy: -233.417 where: short stacking energy: -102.605 Base-Backbone interact. energy: -1.252 local terms energy: -158.364192 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -14.305 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: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -348.056555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.056555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.754134 (E_RNA) where: Base-Base interactions energy: -191.938 where: short stacking energy: -98.329 Base-Backbone interact. energy: 3.212 local terms energy: -164.028484 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 4.698 (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: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -766.498191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.498191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.611653 (E_RNA) where: Base-Base interactions energy: -511.091 where: short stacking energy: -215.760 Base-Backbone interact. energy: 0.983 local terms energy: -256.503022 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -67.125 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: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -778.881277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.881277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.003033 (E_RNA) where: Base-Base interactions energy: -534.173 where: short stacking energy: -239.679 Base-Backbone interact. energy: -0.237 local terms energy: -244.592974 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -62.562 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: 394 Temperature: 1.000000 Total energy: -746.399775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.399775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.730460 (E_RNA) where: Base-Base interactions energy: -476.252 where: short stacking energy: -217.467 Base-Backbone interact. energy: -0.891 local terms energy: -269.587731 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -694.706015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.706015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.261854 (E_RNA) where: Base-Base interactions energy: -467.081 where: short stacking energy: -187.218 Base-Backbone interact. energy: -0.278 local terms energy: -227.903116 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -51.653 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: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -656.868918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.868918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.610598 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -187.473 Base-Backbone interact. energy: 0.759 local terms energy: -228.779799 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -45.361 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -551.373884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.373884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.669139 (E_RNA) where: Base-Base interactions energy: -347.388 where: short stacking energy: -156.963 Base-Backbone interact. energy: 0.545 local terms energy: -204.825545 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -43.302 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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -502.076917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.076917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.290500 (E_RNA) where: Base-Base interactions energy: -309.395 where: short stacking energy: -126.187 Base-Backbone interact. energy: -4.226 local terms energy: -188.669358 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -31.295 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: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -460.589563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.589563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.236510 (E_RNA) where: Base-Base interactions energy: -280.497 where: short stacking energy: -131.745 Base-Backbone interact. energy: 0.059 local terms energy: -180.799326 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -384.106217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.106217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.711940 (E_RNA) where: Base-Base interactions energy: -229.506 where: short stacking energy: -104.160 Base-Backbone interact. energy: -1.782 local terms energy: -153.423566 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -9.811 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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -388.995872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.995872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.725183 (E_RNA) where: Base-Base interactions energy: -229.795 where: short stacking energy: -95.685 Base-Backbone interact. energy: -0.280 local terms energy: -159.649580 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -784.496083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.496083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.136480 (E_RNA) where: Base-Base interactions energy: -519.481 where: short stacking energy: -232.496 Base-Backbone interact. energy: -0.764 local terms energy: -264.892251 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -72.950 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -799.655799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.655799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.014250 (E_RNA) where: Base-Base interactions energy: -550.990 where: short stacking energy: -226.002 Base-Backbone interact. energy: -1.638 local terms energy: -248.385553 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 1.358 (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: 395 Temperature: 1.000000 Total energy: -734.352108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.352108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.505338 (E_RNA) where: Base-Base interactions energy: -507.851 where: short stacking energy: -226.806 Base-Backbone interact. energy: -0.776 local terms energy: -225.877662 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -682.182672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.182672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.755770 (E_RNA) where: Base-Base interactions energy: -472.587 where: short stacking energy: -193.416 Base-Backbone interact. energy: 0.340 local terms energy: -210.508824 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -52.024 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -664.051980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.051980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.394372 (E_RNA) where: Base-Base interactions energy: -456.149 where: short stacking energy: -185.026 Base-Backbone interact. energy: -0.506 local terms energy: -207.740089 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -548.468292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.621946 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -153.470 Base-Backbone interact. energy: -1.036 local terms energy: -199.017607 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -479.885203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.885203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.184059 (E_RNA) where: Base-Base interactions energy: -283.675 where: short stacking energy: -123.138 Base-Backbone interact. energy: 0.408 local terms energy: -196.916684 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -442.920439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.920439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.294698 (E_RNA) where: Base-Base interactions energy: -265.101 where: short stacking energy: -110.759 Base-Backbone interact. energy: 3.294 local terms energy: -181.488528 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -24.921 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -390.768339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.768339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.941697 (E_RNA) where: Base-Base interactions energy: -212.742 where: short stacking energy: -88.045 Base-Backbone interact. energy: -0.396 local terms energy: -177.804481 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -15.701 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: 395 Temperature: 1.350000 Total energy: -338.581079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.581079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.843504 (E_RNA) where: Base-Base interactions energy: -177.386 where: short stacking energy: -73.878 Base-Backbone interact. energy: 0.707 local terms energy: -162.165199 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -0.934 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: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -810.137761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.137761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.037484 (E_RNA) where: Base-Base interactions energy: -555.946 where: short stacking energy: -230.541 Base-Backbone interact. energy: -1.422 local terms energy: -254.669480 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -68.636 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -783.931000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.931000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.214107 (E_RNA) where: Base-Base interactions energy: -528.613 where: short stacking energy: -230.322 Base-Backbone interact. energy: -1.542 local terms energy: -254.058805 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -70.328 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -764.700175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.700175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.873385 (E_RNA) where: Base-Base interactions energy: -505.428 where: short stacking energy: -233.161 Base-Backbone interact. energy: -0.990 local terms energy: -259.455370 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -664.937654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.937654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.846571 (E_RNA) where: Base-Base interactions energy: -443.275 where: short stacking energy: -192.587 Base-Backbone interact. energy: 1.504 local terms energy: -224.075649 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -656.365095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.365095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.231842 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -183.403 Base-Backbone interact. energy: 0.196 local terms energy: -224.240231 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -52.596 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: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -545.982818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.982818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.292784 (E_RNA) where: Base-Base interactions energy: -334.197 where: short stacking energy: -148.157 Base-Backbone interact. energy: 0.315 local terms energy: -212.411115 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -465.398617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.398617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.575497 (E_RNA) where: Base-Base interactions energy: -292.875 where: short stacking energy: -134.862 Base-Backbone interact. energy: -0.643 local terms energy: -172.057427 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -471.099668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.099668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.283494 (E_RNA) where: Base-Base interactions energy: -297.511 where: short stacking energy: -140.681 Base-Backbone interact. energy: -1.526 local terms energy: -172.246517 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -35.581 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: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -413.426922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.426922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.498855 (E_RNA) where: Base-Base interactions energy: -228.016 where: short stacking energy: -94.250 Base-Backbone interact. energy: 1.007 local terms energy: -186.489327 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -21.002 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: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -376.185979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.840634 (E_RNA) where: Base-Base interactions energy: -232.322 where: short stacking energy: -104.117 Base-Backbone interact. energy: 1.842 local terms energy: -147.359898 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -787.777929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.777929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.939982 (E_RNA) where: Base-Base interactions energy: -532.703 where: short stacking energy: -219.956 Base-Backbone interact. energy: -2.852 local terms energy: -255.384821 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -63.476 Dist. restrs. and SS energy: 3.162 (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: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -785.697296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.697296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.138995 (E_RNA) where: Base-Base interactions energy: -519.323 where: short stacking energy: -224.438 Base-Backbone interact. energy: -0.527 local terms energy: -266.288980 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -74.515 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -767.897981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.897981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.340857 (E_RNA) where: Base-Base interactions energy: -518.012 where: short stacking energy: -219.354 Base-Backbone interact. energy: -1.260 local terms energy: -249.068945 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -64.183 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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -669.780560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.780560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.885347 (E_RNA) where: Base-Base interactions energy: -456.707 where: short stacking energy: -195.195 Base-Backbone interact. energy: -1.547 local terms energy: -211.631017 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -50.203 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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -661.431315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.431315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.141884 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -178.349 Base-Backbone interact. energy: -1.264 local terms energy: -226.434770 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -61.143 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: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -615.589816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.589816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.908286 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.892 local terms energy: -203.918712 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -45.715 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: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -483.711167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.711167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.064991 (E_RNA) where: Base-Base interactions energy: -311.454 where: short stacking energy: -135.479 Base-Backbone interact. energy: 1.467 local terms energy: -174.077630 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -28.067 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: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -440.615558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.615558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.128699 (E_RNA) where: Base-Base interactions energy: -279.683 where: short stacking energy: -133.995 Base-Backbone interact. energy: -0.892 local terms energy: -160.554409 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -30.094 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: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -435.427005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.427005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.063236 (E_RNA) where: Base-Base interactions energy: -273.162 where: short stacking energy: -118.645 Base-Backbone interact. energy: -1.021 local terms energy: -162.879768 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -382.229328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.229328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.742991 (E_RNA) where: Base-Base interactions energy: -223.455 where: short stacking energy: -93.624 Base-Backbone interact. energy: -1.956 local terms energy: -157.332452 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -805.272313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.272313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.621066 (E_RNA) where: Base-Base interactions energy: -551.022 where: short stacking energy: -231.478 Base-Backbone interact. energy: 0.289 local terms energy: -254.887670 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -767.177436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.177436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.144294 (E_RNA) where: Base-Base interactions energy: -503.164 where: short stacking energy: -216.068 Base-Backbone interact. energy: -0.576 local terms energy: -264.404141 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -769.236902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.236902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.778032 (E_RNA) where: Base-Base interactions energy: -513.327 where: short stacking energy: -228.465 Base-Backbone interact. energy: -0.386 local terms energy: -256.065112 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -69.371 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: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -647.223313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.223313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.078425 (E_RNA) where: Base-Base interactions energy: -451.816 where: short stacking energy: -178.154 Base-Backbone interact. energy: -0.560 local terms energy: -195.702545 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -648.649556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.649556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.119208 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -185.655 Base-Backbone interact. energy: 0.238 local terms energy: -215.809684 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -583.589883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.589883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038845 (E_RNA) where: Base-Base interactions energy: -364.187 where: short stacking energy: -142.689 Base-Backbone interact. energy: -2.574 local terms energy: -217.277562 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -36.792 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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -468.887742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.887742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.305531 (E_RNA) where: Base-Base interactions energy: -292.427 where: short stacking energy: -123.631 Base-Backbone interact. energy: -1.339 local terms energy: -175.539545 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -22.246 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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -433.710018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.710018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.898056 (E_RNA) where: Base-Base interactions energy: -275.143 where: short stacking energy: -107.803 Base-Backbone interact. energy: 4.830 local terms energy: -163.584810 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -19.138 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: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -433.948130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.948130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.689604 (E_RNA) where: Base-Base interactions energy: -291.608 where: short stacking energy: -123.605 Base-Backbone interact. energy: 3.279 local terms energy: -146.359994 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -25.607 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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -350.179729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.179729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.706877 (E_RNA) where: Base-Base interactions energy: -202.617 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.716 local terms energy: -147.374047 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -9.611 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: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -787.836311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.836311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.732659 (E_RNA) where: Base-Base interactions energy: -540.187 where: short stacking energy: -226.993 Base-Backbone interact. energy: -0.088 local terms energy: -248.457850 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -65.277 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -783.449292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.449292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.583939 (E_RNA) where: Base-Base interactions energy: -524.901 where: short stacking energy: -224.174 Base-Backbone interact. energy: 2.881 local terms energy: -261.563841 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -71.589 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -747.363445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.363445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.859356 (E_RNA) where: Base-Base interactions energy: -518.716 where: short stacking energy: -233.595 Base-Backbone interact. energy: -1.936 local terms energy: -227.206864 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -71.432 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -686.690333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.690333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.938039 (E_RNA) where: Base-Base interactions energy: -447.154 where: short stacking energy: -191.184 Base-Backbone interact. energy: 0.007 local terms energy: -239.790427 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -60.932 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -637.649655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.649655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.730155 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.520 local terms energy: -212.992943 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -45.354 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -585.928166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.928166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175640 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -181.107 Base-Backbone interact. energy: -0.250 local terms energy: -189.786264 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -481.782246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.782246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.712277 (E_RNA) where: Base-Base interactions energy: -299.584 where: short stacking energy: -140.150 Base-Backbone interact. energy: 0.233 local terms energy: -184.360761 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -470.982226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.982226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.110362 (E_RNA) where: Base-Base interactions energy: -281.008 where: short stacking energy: -126.633 Base-Backbone interact. energy: -1.144 local terms energy: -188.958938 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -436.036174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.036174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.141012 (E_RNA) where: Base-Base interactions energy: -279.773 where: short stacking energy: -115.737 Base-Backbone interact. energy: 1.332 local terms energy: -157.700437 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -19.734 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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -338.667397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.667397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.783503 (E_RNA) where: Base-Base interactions energy: -193.494 where: short stacking energy: -86.186 Base-Backbone interact. energy: -0.387 local terms energy: -145.902363 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -795.637386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.637386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.139550 (E_RNA) where: Base-Base interactions energy: -534.350 where: short stacking energy: -241.746 Base-Backbone interact. energy: -1.358 local terms energy: -260.432197 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -69.925 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: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -763.510453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.510453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.574136 (E_RNA) where: Base-Base interactions energy: -526.576 where: short stacking energy: -216.981 Base-Backbone interact. energy: 1.049 local terms energy: -241.047022 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -759.211551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.211551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.855531 (E_RNA) where: Base-Base interactions energy: -497.883 where: short stacking energy: -234.867 Base-Backbone interact. energy: -2.346 local terms energy: -259.626228 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -74.117 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -697.071884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.071884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.153600 (E_RNA) where: Base-Base interactions energy: -474.519 where: short stacking energy: -192.825 Base-Backbone interact. energy: -1.062 local terms energy: -221.573185 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -61.446 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -620.678732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.678732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.008930 (E_RNA) where: Base-Base interactions energy: -410.791 where: short stacking energy: -176.194 Base-Backbone interact. energy: -0.181 local terms energy: -211.036899 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 1.330 (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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -604.939345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.939345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393308 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -197.372 Base-Backbone interact. energy: -1.043 local terms energy: -179.962918 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -44.112 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -507.089850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.089850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.571601 (E_RNA) where: Base-Base interactions energy: -315.550 where: short stacking energy: -133.105 Base-Backbone interact. energy: 1.363 local terms energy: -193.384515 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -449.730557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.730557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.986246 (E_RNA) where: Base-Base interactions energy: -271.126 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.806 local terms energy: -178.054451 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -29.470 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: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -449.198986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.198986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.480536 (E_RNA) where: Base-Base interactions energy: -269.912 where: short stacking energy: -109.445 Base-Backbone interact. energy: -0.544 local terms energy: -179.024771 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -301.967039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.967039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.545914 (E_RNA) where: Base-Base interactions energy: -161.320 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.573 local terms energy: -144.652830 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -803.158736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.158736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.207881 (E_RNA) where: Base-Base interactions energy: -532.018 where: short stacking energy: -245.235 Base-Backbone interact. energy: -1.832 local terms energy: -269.357575 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -69.360 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -766.103687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.103687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.577232 (E_RNA) where: Base-Base interactions energy: -516.442 where: short stacking energy: -218.270 Base-Backbone interact. energy: -1.567 local terms energy: -248.567484 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -70.467 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -748.976279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.976279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.852580 (E_RNA) where: Base-Base interactions energy: -524.219 where: short stacking energy: -221.437 Base-Backbone interact. energy: 0.851 local terms energy: -226.484210 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -688.679363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.679363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.429196 (E_RNA) where: Base-Base interactions energy: -465.321 where: short stacking energy: -186.043 Base-Backbone interact. energy: 0.056 local terms energy: -224.164451 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -668.734793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.734793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.197125 (E_RNA) where: Base-Base interactions energy: -459.668 where: short stacking energy: -202.603 Base-Backbone interact. energy: 1.520 local terms energy: -211.048726 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -53.388 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -572.919586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.919586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.252483 (E_RNA) where: Base-Base interactions energy: -387.712 where: short stacking energy: -159.563 Base-Backbone interact. energy: 0.573 local terms energy: -186.113447 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -564.001135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.001135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.416360 (E_RNA) where: Base-Base interactions energy: -364.285 where: short stacking energy: -145.115 Base-Backbone interact. energy: -1.640 local terms energy: -198.491060 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -438.950051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.950051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.400557 (E_RNA) where: Base-Base interactions energy: -264.628 where: short stacking energy: -115.063 Base-Backbone interact. energy: -0.138 local terms energy: -174.634618 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -473.370631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.370631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.416231 (E_RNA) where: Base-Base interactions energy: -295.775 where: short stacking energy: -120.084 Base-Backbone interact. energy: -1.880 local terms energy: -176.761031 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -26.043 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: 401 Temperature: 1.350000 Total energy: -345.073253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.073253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.205548 (E_RNA) where: Base-Base interactions energy: -208.607 where: short stacking energy: -95.490 Base-Backbone interact. energy: 1.394 local terms energy: -137.993263 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -14.953 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: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -811.429196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.429196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.554069 (E_RNA) where: Base-Base interactions energy: -531.154 where: short stacking energy: -239.930 Base-Backbone interact. energy: -2.249 local terms energy: -278.151197 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -56.659 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -74.492 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: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -744.127762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.127762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.431710 (E_RNA) where: Base-Base interactions energy: -486.292 where: short stacking energy: -218.588 Base-Backbone interact. energy: -2.356 local terms energy: -255.783145 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -740.705500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.705500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.030957 (E_RNA) where: Base-Base interactions energy: -513.988 where: short stacking energy: -216.419 Base-Backbone interact. energy: -0.789 local terms energy: -226.254365 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -60.327 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -686.744829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.744829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.437724 (E_RNA) where: Base-Base interactions energy: -460.364 where: short stacking energy: -186.111 Base-Backbone interact. energy: -1.085 local terms energy: -225.988945 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -47.620 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -631.075799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.075799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.377010 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -178.326 Base-Backbone interact. energy: 4.186 local terms energy: -191.616069 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -40.598 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: 402 Temperature: 1.150000 Total energy: -589.050132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184027 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.388 local terms energy: -217.027175 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -551.684402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.684402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.980347 (E_RNA) where: Base-Base interactions energy: -354.480 where: short stacking energy: -160.185 Base-Backbone interact. energy: -1.844 local terms energy: -195.656535 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -35.423 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: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -429.386040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.386040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.847990 (E_RNA) where: Base-Base interactions energy: -254.843 where: short stacking energy: -126.043 Base-Backbone interact. energy: -0.983 local terms energy: -174.021933 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -24.258 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: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -465.667533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.667533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.115847 (E_RNA) where: Base-Base interactions energy: -296.484 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.167 local terms energy: -169.464082 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -330.715655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.715655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.469441 (E_RNA) where: Base-Base interactions energy: -192.668 where: short stacking energy: -93.967 Base-Backbone interact. energy: 0.385 local terms energy: -141.186727 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -803.514394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.514394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.668833 (E_RNA) where: Base-Base interactions energy: -534.835 where: short stacking energy: -229.295 Base-Backbone interact. energy: 3.404 local terms energy: -272.238324 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -71.936 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -748.993120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.993120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.308478 (E_RNA) where: Base-Base interactions energy: -493.386 where: short stacking energy: -214.751 Base-Backbone interact. energy: -2.579 local terms energy: -253.343978 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -62.585 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: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -748.611991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.611991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.982589 (E_RNA) where: Base-Base interactions energy: -509.361 where: short stacking energy: -213.714 Base-Backbone interact. energy: -0.650 local terms energy: -238.971385 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -59.888 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: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -679.776594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.776594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.200360 (E_RNA) where: Base-Base interactions energy: -464.200 where: short stacking energy: -191.100 Base-Backbone interact. energy: -1.050 local terms energy: -214.951041 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.107 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: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -634.695867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.695867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.324519 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -182.841 Base-Backbone interact. energy: -0.927 local terms energy: -211.412777 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -45.104 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: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -586.681332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.681332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917135 (E_RNA) where: Base-Base interactions energy: -382.546 where: short stacking energy: -166.899 Base-Backbone interact. energy: -1.546 local terms energy: -202.825236 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -528.665415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.665415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.394598 (E_RNA) where: Base-Base interactions energy: -344.927 where: short stacking energy: -152.191 Base-Backbone interact. energy: 0.357 local terms energy: -184.824890 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -501.269088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.269088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.821349 (E_RNA) where: Base-Base interactions energy: -321.281 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.920 local terms energy: -179.619902 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -423.122709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.122709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.346405 (E_RNA) where: Base-Base interactions energy: -260.325 where: short stacking energy: -133.131 Base-Backbone interact. energy: 2.864 local terms energy: -165.885656 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -26.636 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: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -396.958585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.958585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.960401 (E_RNA) where: Base-Base interactions energy: -225.874 where: short stacking energy: -100.340 Base-Backbone interact. energy: 0.100 local terms energy: -172.187148 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -768.934184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.934184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.277710 (E_RNA) where: Base-Base interactions energy: -516.382 where: short stacking energy: -239.337 Base-Backbone interact. energy: 1.301 local terms energy: -254.196600 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -75.126 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: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -779.908990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.908990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.143080 (E_RNA) where: Base-Base interactions energy: -531.081 where: short stacking energy: -234.072 Base-Backbone interact. energy: -1.709 local terms energy: -247.353716 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -73.910 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -746.988049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.988049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.425164 (E_RNA) where: Base-Base interactions energy: -498.107 where: short stacking energy: -197.149 Base-Backbone interact. energy: -1.622 local terms energy: -247.696393 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -52.008 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -680.138029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.138029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.253051 (E_RNA) where: Base-Base interactions energy: -466.008 where: short stacking energy: -194.713 Base-Backbone interact. energy: -1.242 local terms energy: -213.003626 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -625.995822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.995822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.349053 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -170.504 Base-Backbone interact. energy: -1.438 local terms energy: -219.911176 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -596.934680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.553351 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -161.321 Base-Backbone interact. energy: 1.105 local terms energy: -204.385794 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -538.486470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.486470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.967380 (E_RNA) where: Base-Base interactions energy: -342.891 where: short stacking energy: -144.677 Base-Backbone interact. energy: 1.625 local terms energy: -197.701987 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -505.427914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.427914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.897909 (E_RNA) where: Base-Base interactions energy: -318.658 where: short stacking energy: -138.986 Base-Backbone interact. energy: 1.072 local terms energy: -188.311591 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -36.725 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: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -356.365361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.365361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.930403 (E_RNA) where: Base-Base interactions energy: -209.292 where: short stacking energy: -116.089 Base-Backbone interact. energy: 0.026 local terms energy: -147.664403 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -376.087443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.087443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.626066 (E_RNA) where: Base-Base interactions energy: -218.008 where: short stacking energy: -90.420 Base-Backbone interact. energy: -0.324 local terms energy: -158.294217 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -799.332500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.332500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.617925 (E_RNA) where: Base-Base interactions energy: -534.513 where: short stacking energy: -222.557 Base-Backbone interact. energy: -0.769 local terms energy: -264.335787 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -758.977477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.977477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.262220 (E_RNA) where: Base-Base interactions energy: -516.656 where: short stacking energy: -220.616 Base-Backbone interact. energy: 0.276 local terms energy: -242.882833 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -771.133313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.133313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.034593 (E_RNA) where: Base-Base interactions energy: -508.949 where: short stacking energy: -224.790 Base-Backbone interact. energy: -1.181 local terms energy: -261.905236 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -71.991 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -686.776280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.776280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.096041 (E_RNA) where: Base-Base interactions energy: -457.217 where: short stacking energy: -194.619 Base-Backbone interact. energy: -2.400 local terms energy: -227.478531 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -56.558 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -629.735202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.735202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.236533 (E_RNA) where: Base-Base interactions energy: -410.411 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.503 local terms energy: -219.322559 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -47.207 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -581.792940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.792940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.841437 (E_RNA) where: Base-Base interactions energy: -379.004 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.752 local terms energy: -202.085222 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -30.119 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -574.201756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.355028 (E_RNA) where: Base-Base interactions energy: -376.434 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.800 local terms energy: -197.121318 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -44.167 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -502.935305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.935305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.183340 (E_RNA) where: Base-Base interactions energy: -331.141 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.452 local terms energy: -171.590371 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -24.784 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: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -394.605360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.605360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.198597 (E_RNA) where: Base-Base interactions energy: -249.124 where: short stacking energy: -131.194 Base-Backbone interact. energy: 0.227 local terms energy: -146.302131 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -19.045 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: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -370.298380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.298380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.103743 (E_RNA) where: Base-Base interactions energy: -211.934 where: short stacking energy: -91.065 Base-Backbone interact. energy: 5.668 local terms energy: -164.837720 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -792.980485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.980485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.004745 (E_RNA) where: Base-Base interactions energy: -536.981 where: short stacking energy: -234.119 Base-Backbone interact. energy: -1.017 local terms energy: -255.006866 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -69.385 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: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -806.252798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.252798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.605609 (E_RNA) where: Base-Base interactions energy: -548.217 where: short stacking energy: -232.475 Base-Backbone interact. energy: 0.269 local terms energy: -258.658193 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -779.012238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.012238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.059168 (E_RNA) where: Base-Base interactions energy: -517.944 where: short stacking energy: -235.440 Base-Backbone interact. energy: -0.746 local terms energy: -260.369083 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -77.907 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: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -669.105826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.105826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.902622 (E_RNA) where: Base-Base interactions energy: -459.201 where: short stacking energy: -203.580 Base-Backbone interact. energy: 4.780 local terms energy: -215.482327 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -49.117 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: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -646.461276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.461276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.872470 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -171.963 Base-Backbone interact. energy: 1.200 local terms energy: -215.013218 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -578.894218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.894218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864680 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.151 local terms energy: -205.640997 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -553.649823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.897337 (E_RNA) where: Base-Base interactions energy: -363.018 where: short stacking energy: -156.349 Base-Backbone interact. energy: -1.319 local terms energy: -189.560384 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -479.694526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.694526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.024494 (E_RNA) where: Base-Base interactions energy: -290.096 where: short stacking energy: -122.895 Base-Backbone interact. energy: 0.795 local terms energy: -190.723956 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -24.902 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: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -368.073673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.073673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.503505 (E_RNA) where: Base-Base interactions energy: -196.301 where: short stacking energy: -94.842 Base-Backbone interact. energy: -0.468 local terms energy: -171.734224 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -17.823 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: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -369.752450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.752450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.107654 (E_RNA) where: Base-Base interactions energy: -224.674 where: short stacking energy: -86.679 Base-Backbone interact. energy: 0.777 local terms energy: -148.210680 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 2.355 (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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -795.331672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.331672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.157578 (E_RNA) where: Base-Base interactions energy: -523.834 where: short stacking energy: -223.190 Base-Backbone interact. energy: -1.864 local terms energy: -270.459522 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -71.518 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: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -787.769449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.769449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.099072 (E_RNA) where: Base-Base interactions energy: -529.294 where: short stacking energy: -218.551 Base-Backbone interact. energy: 0.309 local terms energy: -259.113386 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -65.582 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: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -745.658685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.658685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.738867 (E_RNA) where: Base-Base interactions energy: -505.231 where: short stacking energy: -224.462 Base-Backbone interact. energy: -0.232 local terms energy: -241.275527 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -65.049 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -674.191475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.191475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.312502 (E_RNA) where: Base-Base interactions energy: -463.845 where: short stacking energy: -191.426 Base-Backbone interact. energy: 0.003 local terms energy: -210.470648 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -654.450731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.450731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.676218 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.870 local terms energy: -219.075507 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -593.042512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.042512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163626 (E_RNA) where: Base-Base interactions energy: -381.358 where: short stacking energy: -163.925 Base-Backbone interact. energy: 1.177 local terms energy: -212.982884 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -47.920 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: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -547.340760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.340760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.534547 (E_RNA) where: Base-Base interactions energy: -357.277 where: short stacking energy: -153.427 Base-Backbone interact. energy: -1.523 local terms energy: -189.734573 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -511.654100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.654100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.899787 (E_RNA) where: Base-Base interactions energy: -319.967 where: short stacking energy: -122.461 Base-Backbone interact. energy: 1.319 local terms energy: -193.251405 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -23.601 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: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -373.690699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.690699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.850802 (E_RNA) where: Base-Base interactions energy: -214.851 where: short stacking energy: -90.563 Base-Backbone interact. energy: 0.747 local terms energy: -159.747608 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -13.652 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -405.599639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.599639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.194202 (E_RNA) where: Base-Base interactions energy: -245.841 where: short stacking energy: -115.605 Base-Backbone interact. energy: -0.169 local terms energy: -160.183831 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -21.941 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: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -790.913129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.913129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.975858 (E_RNA) where: Base-Base interactions energy: -533.946 where: short stacking energy: -236.061 Base-Backbone interact. energy: 2.894 local terms energy: -259.923671 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -69.128 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: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -754.146155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.146155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.368512 (E_RNA) where: Base-Base interactions energy: -519.015 where: short stacking energy: -209.976 Base-Backbone interact. energy: -0.936 local terms energy: -234.417215 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -62.888 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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -742.045834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.045834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.285667 (E_RNA) where: Base-Base interactions energy: -502.889 where: short stacking energy: -208.538 Base-Backbone interact. energy: 0.036 local terms energy: -239.432760 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -64.517 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: 408 Temperature: 1.050000 Total energy: -687.380201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.380201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.566039 (E_RNA) where: Base-Base interactions energy: -450.869 where: short stacking energy: -179.076 Base-Backbone interact. energy: 0.234 local terms energy: -236.930530 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -41.935 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: 408 Temperature: 1.100000 Total energy: -632.032640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.032640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.890381 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -174.584 Base-Backbone interact. energy: -1.352 local terms energy: -217.449900 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -601.687260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.454748 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.723 local terms energy: -201.008575 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -537.638352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.638352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.091661 (E_RNA) where: Base-Base interactions energy: -339.190 where: short stacking energy: -153.000 Base-Backbone interact. energy: 1.381 local terms energy: -200.282637 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -519.075475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.075475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.406990 (E_RNA) where: Base-Base interactions energy: -354.460 where: short stacking energy: -145.995 Base-Backbone interact. energy: 11.582 local terms energy: -176.528914 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -37.168 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: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -381.074037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.074037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.258565 (E_RNA) where: Base-Base interactions energy: -224.090 where: short stacking energy: -107.260 Base-Backbone interact. energy: -0.401 local terms energy: -156.767487 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -11.866 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: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -404.979600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.979600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.585510 (E_RNA) where: Base-Base interactions energy: -254.607 where: short stacking energy: -105.782 Base-Backbone interact. energy: -0.689 local terms energy: -150.288900 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -808.105276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.105276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.327390 (E_RNA) where: Base-Base interactions energy: -545.878 where: short stacking energy: -227.977 Base-Backbone interact. energy: -1.508 local terms energy: -260.941402 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -65.076 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: 409 Temperature: 0.950000 Total energy: -765.649441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.649441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.752951 (E_RNA) where: Base-Base interactions energy: -510.915 where: short stacking energy: -233.094 Base-Backbone interact. energy: -0.190 local terms energy: -254.648060 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -70.037 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: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -725.145422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.145422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.386519 (E_RNA) where: Base-Base interactions energy: -493.932 where: short stacking energy: -214.711 Base-Backbone interact. energy: -0.856 local terms energy: -230.598231 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -64.351 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: 409 Temperature: 1.050000 Total energy: -676.625874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.625874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.329921 (E_RNA) where: Base-Base interactions energy: -462.187 where: short stacking energy: -176.374 Base-Backbone interact. energy: -0.553 local terms energy: -214.589096 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -49.082 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: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -605.756701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.756701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.039074 (E_RNA) where: Base-Base interactions energy: -393.991 where: short stacking energy: -174.587 Base-Backbone interact. energy: 2.979 local terms energy: -215.027002 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -46.883 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -590.511058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165500 (E_RNA) where: Base-Base interactions energy: -378.156 where: short stacking energy: -173.613 Base-Backbone interact. energy: 1.098 local terms energy: -215.107439 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -591.188900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.188900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437281 (E_RNA) where: Base-Base interactions energy: -398.290 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.029 local terms energy: -193.117640 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -504.825432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.825432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.925755 (E_RNA) where: Base-Base interactions energy: -320.060 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.350 local terms energy: -184.516300 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -37.216 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: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -385.610655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.610655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.814842 (E_RNA) where: Base-Base interactions energy: -225.214 where: short stacking energy: -111.958 Base-Backbone interact. energy: 0.510 local terms energy: -161.110698 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -391.129070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.129070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.808802 (E_RNA) where: Base-Base interactions energy: -240.449 where: short stacking energy: -110.560 Base-Backbone interact. energy: 1.182 local terms energy: -154.541853 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 2.680 (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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -796.548624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.548624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.601729 (E_RNA) where: Base-Base interactions energy: -555.188 where: short stacking energy: -218.694 Base-Backbone interact. energy: -0.689 local terms energy: -240.724960 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -62.138 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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -771.433003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.433003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.987343 (E_RNA) where: Base-Base interactions energy: -530.237 where: short stacking energy: -226.028 Base-Backbone interact. energy: 4.993 local terms energy: -246.744132 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -69.407 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -718.332868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.332868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.540058 (E_RNA) where: Base-Base interactions energy: -463.422 where: short stacking energy: -192.318 Base-Backbone interact. energy: -0.763 local terms energy: -254.354779 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -60.255 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: 410 Temperature: 1.050000 Total energy: -665.746614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.746614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.027628 (E_RNA) where: Base-Base interactions energy: -460.038 where: short stacking energy: -189.258 Base-Backbone interact. energy: -1.683 local terms energy: -204.306979 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -48.921 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -624.823874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.823874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.096939 (E_RNA) where: Base-Base interactions energy: -396.383 where: short stacking energy: -178.700 Base-Backbone interact. energy: -1.531 local terms energy: -227.183676 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -51.307 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: 410 Temperature: 1.150000 Total energy: -593.432600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.432600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719784 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -165.206 Base-Backbone interact. energy: -1.131 local terms energy: -206.803517 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -588.926358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.926358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.270650 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -161.360 Base-Backbone interact. energy: -1.681 local terms energy: -179.840581 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -500.267775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.267775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.026213 (E_RNA) where: Base-Base interactions energy: -335.325 where: short stacking energy: -141.452 Base-Backbone interact. energy: -1.410 local terms energy: -164.291135 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -28.009 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: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -462.327163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.327163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.024352 (E_RNA) where: Base-Base interactions energy: -296.018 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.974 local terms energy: -169.031805 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -341.402856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.402856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.752672 (E_RNA) where: Base-Base interactions energy: -203.196 where: short stacking energy: -84.185 Base-Backbone interact. energy: -1.299 local terms energy: -137.258263 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -11.564 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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -793.415941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.415941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.477030 (E_RNA) where: Base-Base interactions energy: -530.606 where: short stacking energy: -228.544 Base-Backbone interact. energy: -0.107 local terms energy: -262.764008 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -64.583 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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -778.788211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.788211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.203437 (E_RNA) where: Base-Base interactions energy: -524.531 where: short stacking energy: -223.286 Base-Backbone interact. energy: -0.338 local terms energy: -254.335075 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -70.806 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -742.621498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.621498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.673356 (E_RNA) where: Base-Base interactions energy: -503.200 where: short stacking energy: -225.315 Base-Backbone interact. energy: -0.631 local terms energy: -238.842755 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -69.247 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: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -684.846358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.846358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.954707 (E_RNA) where: Base-Base interactions energy: -454.704 where: short stacking energy: -195.263 Base-Backbone interact. energy: -1.144 local terms energy: -229.106355 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -54.514 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: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -621.988245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.988245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.256663 (E_RNA) where: Base-Base interactions energy: -389.448 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.681 local terms energy: -232.127835 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -635.281711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.281711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.481445 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -175.626 Base-Backbone interact. energy: -0.029 local terms energy: -207.923878 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -559.814440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.814440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.450021 (E_RNA) where: Base-Base interactions energy: -369.896 where: short stacking energy: -169.519 Base-Backbone interact. energy: -1.525 local terms energy: -189.029042 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -524.732139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.732139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.780987 (E_RNA) where: Base-Base interactions energy: -335.578 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.893 local terms energy: -189.309941 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -416.434464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.434464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.789086 (E_RNA) where: Base-Base interactions energy: -255.299 where: short stacking energy: -107.353 Base-Backbone interact. energy: 5.101 local terms energy: -166.590807 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -24.067 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: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -350.641544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.641544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.996058 (E_RNA) where: Base-Base interactions energy: -187.631 where: short stacking energy: -88.047 Base-Backbone interact. energy: 0.706 local terms energy: -164.071594 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -10.390 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: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -792.935970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.935970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.199701 (E_RNA) where: Base-Base interactions energy: -539.037 where: short stacking energy: -200.979 Base-Backbone interact. energy: -2.184 local terms energy: -251.979329 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -778.126965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.126965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.456786 (E_RNA) where: Base-Base interactions energy: -512.899 where: short stacking energy: -219.329 Base-Backbone interact. energy: -1.815 local terms energy: -263.742569 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -728.064740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.064740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.155454 (E_RNA) where: Base-Base interactions energy: -483.659 where: short stacking energy: -212.083 Base-Backbone interact. energy: -0.717 local terms energy: -243.779383 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -66.900 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -654.959533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.959533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.277069 (E_RNA) where: Base-Base interactions energy: -426.194 where: short stacking energy: -189.456 Base-Backbone interact. energy: -0.847 local terms energy: -228.236669 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -630.691708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.691708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.961506 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -178.230 Base-Backbone interact. energy: -0.026 local terms energy: -203.072094 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -46.148 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: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -585.403484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.403484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617702 (E_RNA) where: Base-Base interactions energy: -378.443 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.951 local terms energy: -207.223788 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -546.705995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.705995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.073726 (E_RNA) where: Base-Base interactions energy: -369.781 where: short stacking energy: -155.544 Base-Backbone interact. energy: -1.806 local terms energy: -175.486624 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -36.037 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: 412 Temperature: 1.250000 Total energy: -507.551072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.551072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.424451 (E_RNA) where: Base-Base interactions energy: -324.842 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.657 local terms energy: -182.925757 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -422.097124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.097124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.614313 (E_RNA) where: Base-Base interactions energy: -254.430 where: short stacking energy: -110.429 Base-Backbone interact. energy: -1.054 local terms energy: -167.129669 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -24.091 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: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -320.029568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.029568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.745803 (E_RNA) where: Base-Base interactions energy: -179.389 where: short stacking energy: -87.434 Base-Backbone interact. energy: 2.234 local terms energy: -149.590382 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -798.733130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.733130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.880289 (E_RNA) where: Base-Base interactions energy: -552.845 where: short stacking energy: -234.461 Base-Backbone interact. energy: 2.389 local terms energy: -248.424197 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -62.592 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: 413 Temperature: 0.950000 Total energy: -772.186626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.186626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.884679 (E_RNA) where: Base-Base interactions energy: -514.846 where: short stacking energy: -222.271 Base-Backbone interact. energy: 2.354 local terms energy: -260.392301 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -757.242406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.242406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.659798 (E_RNA) where: Base-Base interactions energy: -499.425 where: short stacking energy: -226.172 Base-Backbone interact. energy: -0.925 local terms energy: -257.310114 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -71.543 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -676.092366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.092366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.171046 (E_RNA) where: Base-Base interactions energy: -459.400 where: short stacking energy: -178.754 Base-Backbone interact. energy: -1.114 local terms energy: -215.656857 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -49.590 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: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -629.868470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.868470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.785981 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -176.970 Base-Backbone interact. energy: -0.935 local terms energy: -230.386963 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -578.626501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.626501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320424 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -177.689 Base-Backbone interact. energy: -1.374 local terms energy: -205.232910 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -567.498964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.498964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013311 (E_RNA) where: Base-Base interactions energy: -368.165 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.672 local terms energy: -199.176787 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -38.412 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: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -474.520583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.520583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.051762 (E_RNA) where: Base-Base interactions energy: -286.329 where: short stacking energy: -140.137 Base-Backbone interact. energy: 2.025 local terms energy: -190.746932 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -417.679671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.679671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.726141 (E_RNA) where: Base-Base interactions energy: -253.506 where: short stacking energy: -101.472 Base-Backbone interact. energy: 0.158 local terms energy: -164.377910 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -18.041 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: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -353.106837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.106837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.338864 (E_RNA) where: Base-Base interactions energy: -213.423 where: short stacking energy: -96.857 Base-Backbone interact. energy: 1.122 local terms energy: -143.038560 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: 2.232 (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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -786.980783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.980783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.268738 (E_RNA) where: Base-Base interactions energy: -512.111 where: short stacking energy: -237.817 Base-Backbone interact. energy: -0.788 local terms energy: -274.369815 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -75.750 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: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -776.032899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.032899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.707077 (E_RNA) where: Base-Base interactions energy: -538.642 where: short stacking energy: -222.353 Base-Backbone interact. energy: -0.301 local terms energy: -237.764118 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -58.011 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: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -733.354248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.354248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.912027 (E_RNA) where: Base-Base interactions energy: -485.478 where: short stacking energy: -226.919 Base-Backbone interact. energy: 0.606 local terms energy: -249.039702 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -70.114 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -662.420831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.420831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.660523 (E_RNA) where: Base-Base interactions energy: -450.810 where: short stacking energy: -171.578 Base-Backbone interact. energy: -2.363 local terms energy: -209.487247 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -45.085 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -650.658545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.658545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.163965 (E_RNA) where: Base-Base interactions energy: -449.785 where: short stacking energy: -195.723 Base-Backbone interact. energy: -0.519 local terms energy: -200.860531 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -48.835 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: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -600.610597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.610597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.936227 (E_RNA) where: Base-Base interactions energy: -383.981 where: short stacking energy: -164.566 Base-Backbone interact. energy: 0.076 local terms energy: -217.031746 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -50.004 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: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -533.107962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.107962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.564675 (E_RNA) where: Base-Base interactions energy: -349.741 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.674 local terms energy: -183.149533 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -453.561218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.561218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.412329 (E_RNA) where: Base-Base interactions energy: -271.997 where: short stacking energy: -114.658 Base-Backbone interact. energy: 5.074 local terms energy: -187.489694 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -31.624 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: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -335.882386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.882386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.395489 (E_RNA) where: Base-Base interactions energy: -174.149 where: short stacking energy: -88.227 Base-Backbone interact. energy: -1.302 local terms energy: -160.944379 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -397.077027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.077027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.446126 (E_RNA) where: Base-Base interactions energy: -240.710 where: short stacking energy: -107.581 Base-Backbone interact. energy: -1.473 local terms energy: -156.262649 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -787.038770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.038770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.371679 (E_RNA) where: Base-Base interactions energy: -514.498 where: short stacking energy: -241.179 Base-Backbone interact. energy: -0.543 local terms energy: -272.330277 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -73.962 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: 415 Temperature: 0.950000 Total energy: -764.324847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.324847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.211520 (E_RNA) where: Base-Base interactions energy: -522.563 where: short stacking energy: -187.368 Base-Backbone interact. energy: -1.338 local terms energy: -241.311139 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -57.126 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -751.217371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.217371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.780691 (E_RNA) where: Base-Base interactions energy: -496.368 where: short stacking energy: -227.852 Base-Backbone interact. energy: -1.290 local terms energy: -254.122405 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -76.094 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -668.275959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.275959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.285574 (E_RNA) where: Base-Base interactions energy: -467.889 where: short stacking energy: -203.225 Base-Backbone interact. energy: -1.005 local terms energy: -200.391583 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.023 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: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -623.128372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.128372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.355785 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -173.719 Base-Backbone interact. energy: 1.883 local terms energy: -209.980116 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -586.695926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.695926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.485223 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -176.628 Base-Backbone interact. energy: -0.564 local terms energy: -204.318131 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -575.656097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.656097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861405 (E_RNA) where: Base-Base interactions energy: -372.229 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.752 local terms energy: -202.880353 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -41.769 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -454.150436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.150436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.950377 (E_RNA) where: Base-Base interactions energy: -281.643 where: short stacking energy: -119.454 Base-Backbone interact. energy: -1.493 local terms energy: -171.814933 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -19.567 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -333.410979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.410979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.858293 (E_RNA) where: Base-Base interactions energy: -177.396 where: short stacking energy: -94.749 Base-Backbone interact. energy: -1.289 local terms energy: -157.173256 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -6.898 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -397.416979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.416979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.436258 (E_RNA) where: Base-Base interactions energy: -259.590 where: short stacking energy: -119.201 Base-Backbone interact. energy: 2.887 local terms energy: -141.733563 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -16.223 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: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -796.227436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.227436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.541873 (E_RNA) where: Base-Base interactions energy: -535.689 where: short stacking energy: -224.985 Base-Backbone interact. energy: -1.354 local terms energy: -259.498455 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -68.422 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -788.243295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.243295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.772913 (E_RNA) where: Base-Base interactions energy: -542.253 where: short stacking energy: -228.078 Base-Backbone interact. energy: -0.470 local terms energy: -246.050241 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -69.138 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: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -726.756786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.756786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.025406 (E_RNA) where: Base-Base interactions energy: -488.882 where: short stacking energy: -213.003 Base-Backbone interact. energy: -0.964 local terms energy: -237.179709 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -64.837 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -661.169722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.169722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.995630 (E_RNA) where: Base-Base interactions energy: -447.460 where: short stacking energy: -181.755 Base-Backbone interact. energy: -2.220 local terms energy: -212.315891 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -681.360348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.360348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.005801 (E_RNA) where: Base-Base interactions energy: -455.841 where: short stacking energy: -193.007 Base-Backbone interact. energy: -0.770 local terms energy: -225.394925 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -552.515523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.515523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.994574 (E_RNA) where: Base-Base interactions energy: -363.605 where: short stacking energy: -165.683 Base-Backbone interact. energy: 0.677 local terms energy: -190.066501 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -570.603779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.603779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.258215 (E_RNA) where: Base-Base interactions energy: -363.469 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.499 local terms energy: -207.290548 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -36.585 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: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -448.438111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.438111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.656162 (E_RNA) where: Base-Base interactions energy: -263.800 where: short stacking energy: -128.002 Base-Backbone interact. energy: -0.939 local terms energy: -183.917376 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -23.962 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: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -377.968818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.968818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.817734 (E_RNA) where: Base-Base interactions energy: -233.161 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.653 local terms energy: -145.003889 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -11.824 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -318.948802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.948802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.340512 (E_RNA) where: Base-Base interactions energy: -184.308 where: short stacking energy: -99.439 Base-Backbone interact. energy: 3.785 local terms energy: -141.817115 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -802.073753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.073753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.121732 (E_RNA) where: Base-Base interactions energy: -547.964 where: short stacking energy: -234.412 Base-Backbone interact. energy: 2.964 local terms energy: -257.121974 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -69.619 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: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -791.064309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.064309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.292975 (E_RNA) where: Base-Base interactions energy: -547.535 where: short stacking energy: -232.267 Base-Backbone interact. energy: 1.265 local terms energy: -245.022333 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -63.231 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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -724.682387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.682387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.725671 (E_RNA) where: Base-Base interactions energy: -485.910 where: short stacking energy: -211.894 Base-Backbone interact. energy: -0.356 local terms energy: -239.459467 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -671.633223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.633223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.809752 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -183.057 Base-Backbone interact. energy: -0.837 local terms energy: -237.821328 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -47.973 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: 417 Temperature: 1.100000 Total energy: -695.968532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.968532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.472201 (E_RNA) where: Base-Base interactions energy: -476.118 where: short stacking energy: -204.694 Base-Backbone interact. energy: -0.237 local terms energy: -220.116912 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -574.360985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920833 (E_RNA) where: Base-Base interactions energy: -371.126 where: short stacking energy: -151.758 Base-Backbone interact. energy: 1.742 local terms energy: -205.535946 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -41.461 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: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -570.536751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.536751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.163363 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -165.432 Base-Backbone interact. energy: 8.653 local terms energy: -194.911942 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -444.200055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.200055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.621093 (E_RNA) where: Base-Base interactions energy: -267.775 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.610 local terms energy: -176.235871 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -373.081071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.081071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.695251 (E_RNA) where: Base-Base interactions energy: -190.248 where: short stacking energy: -100.989 Base-Backbone interact. energy: 3.629 local terms energy: -187.076580 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -313.212608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.212608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.026422 (E_RNA) where: Base-Base interactions energy: -179.681 where: short stacking energy: -90.856 Base-Backbone interact. energy: 5.235 local terms energy: -142.580668 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -799.581730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.581730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.923252 (E_RNA) where: Base-Base interactions energy: -541.293 where: short stacking energy: -233.838 Base-Backbone interact. energy: -0.042 local terms energy: -258.588799 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -67.203 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -763.089495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.089495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.741072 (E_RNA) where: Base-Base interactions energy: -534.756 where: short stacking energy: -224.995 Base-Backbone interact. energy: 3.000 local terms energy: -231.985199 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -60.067 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: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -743.925083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.925083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.498777 (E_RNA) where: Base-Base interactions energy: -493.947 where: short stacking energy: -218.605 Base-Backbone interact. energy: -0.749 local terms energy: -250.803355 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -68.960 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -678.689071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.689071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.812967 (E_RNA) where: Base-Base interactions energy: -448.181 where: short stacking energy: -190.049 Base-Backbone interact. energy: 0.527 local terms energy: -231.159271 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -52.737 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -647.228134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.228134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.404806 (E_RNA) where: Base-Base interactions energy: -443.968 where: short stacking energy: -176.017 Base-Backbone interact. energy: -2.263 local terms energy: -201.174490 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -42.498 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: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -585.705949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.705949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834775 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -154.783 Base-Backbone interact. energy: -1.088 local terms energy: -192.617326 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -33.498 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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -558.712545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.712545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.030977 (E_RNA) where: Base-Base interactions energy: -349.778 where: short stacking energy: -155.555 Base-Backbone interact. energy: -1.428 local terms energy: -207.825838 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -45.014 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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -462.572440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.572440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.396610 (E_RNA) where: Base-Base interactions energy: -286.653 where: short stacking energy: -137.342 Base-Backbone interact. energy: -1.513 local terms energy: -175.231074 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -357.269567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.269567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.795338 (E_RNA) where: Base-Base interactions energy: -218.018 where: short stacking energy: -104.152 Base-Backbone interact. energy: -1.376 local terms energy: -138.401684 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -10.947 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: 418 Temperature: 1.350000 Total energy: -322.286695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.286695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.265292 (E_RNA) where: Base-Base interactions energy: -169.702 where: short stacking energy: -86.826 Base-Backbone interact. energy: 0.619 local terms energy: -158.182663 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -790.412437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.412437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.700629 (E_RNA) where: Base-Base interactions energy: -534.544 where: short stacking energy: -240.585 Base-Backbone interact. energy: 0.309 local terms energy: -257.465720 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -74.124 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -769.196871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.196871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.447616 (E_RNA) where: Base-Base interactions energy: -529.328 where: short stacking energy: -228.235 Base-Backbone interact. energy: 3.373 local terms energy: -243.492495 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -61.931 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -743.371161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.371161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.844952 (E_RNA) where: Base-Base interactions energy: -496.751 where: short stacking energy: -232.003 Base-Backbone interact. energy: -0.261 local terms energy: -246.832063 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -67.214 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -718.917522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.917522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.391158 (E_RNA) where: Base-Base interactions energy: -502.185 where: short stacking energy: -199.875 Base-Backbone interact. energy: -2.691 local terms energy: -214.515634 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -655.611820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.611820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.243529 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -183.623 Base-Backbone interact. energy: 0.749 local terms energy: -219.553605 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -54.822 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -563.399955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.399955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.565280 (E_RNA) where: Base-Base interactions energy: -362.667 where: short stacking energy: -158.692 Base-Backbone interact. energy: 0.433 local terms energy: -201.331102 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -34.714 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -549.276149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.276149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.661802 (E_RNA) where: Base-Base interactions energy: -345.141 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.567 local terms energy: -203.953008 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -465.874666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.874666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.401889 (E_RNA) where: Base-Base interactions energy: -294.149 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.927 local terms energy: -171.326633 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -41.384 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -386.673470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.673470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.456441 (E_RNA) where: Base-Base interactions energy: -220.831 where: short stacking energy: -100.048 Base-Backbone interact. energy: -1.262 local terms energy: -165.363456 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -355.896686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.896686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.976381 (E_RNA) where: Base-Base interactions energy: -200.189 where: short stacking energy: -102.866 Base-Backbone interact. energy: -0.604 local terms energy: -156.182531 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -11.227 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: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -778.986693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.986693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.399346 (E_RNA) where: Base-Base interactions energy: -532.743 where: short stacking energy: -228.173 Base-Backbone interact. energy: -0.177 local terms energy: -246.478544 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -63.526 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -759.131712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.131712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.382766 (E_RNA) where: Base-Base interactions energy: -503.611 where: short stacking energy: -215.849 Base-Backbone interact. energy: -0.003 local terms energy: -255.769268 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -65.514 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -743.837226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.837226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.371527 (E_RNA) where: Base-Base interactions energy: -487.448 where: short stacking energy: -218.190 Base-Backbone interact. energy: -0.481 local terms energy: -256.442467 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -65.257 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -677.114706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.114706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.140054 (E_RNA) where: Base-Base interactions energy: -454.833 where: short stacking energy: -181.312 Base-Backbone interact. energy: 1.240 local terms energy: -224.547528 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -654.900801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.900801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.130411 (E_RNA) where: Base-Base interactions energy: -447.491 where: short stacking energy: -181.147 Base-Backbone interact. energy: -0.602 local terms energy: -208.038213 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -557.842368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.842368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.451609 (E_RNA) where: Base-Base interactions energy: -368.256 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.794 local terms energy: -189.401918 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -27.813 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: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -573.928441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.928441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.295444 (E_RNA) where: Base-Base interactions energy: -391.985 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.515 local terms energy: -181.795838 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -37.224 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: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -456.350134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.166653 (E_RNA) where: Base-Base interactions energy: -273.996 where: short stacking energy: -136.933 Base-Backbone interact. energy: -1.163 local terms energy: -184.007006 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -354.129516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.129516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.354022 (E_RNA) where: Base-Base interactions energy: -196.774 where: short stacking energy: -87.708 Base-Backbone interact. energy: 0.827 local terms energy: -158.407619 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: 0.154 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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -375.350243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.350243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.012835 (E_RNA) where: Base-Base interactions energy: -207.448 where: short stacking energy: -92.106 Base-Backbone interact. energy: 0.468 local terms energy: -169.032889 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -818.344197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.344197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.453769 (E_RNA) where: Base-Base interactions energy: -564.964 where: short stacking energy: -244.918 Base-Backbone interact. energy: 0.292 local terms energy: -253.782177 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -69.168 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: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -772.635774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.635774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.734268 (E_RNA) where: Base-Base interactions energy: -523.346 where: short stacking energy: -222.149 Base-Backbone interact. energy: -1.377 local terms energy: -248.011149 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -63.577 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -750.109221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.109221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.134130 (E_RNA) where: Base-Base interactions energy: -515.448 where: short stacking energy: -214.496 Base-Backbone interact. energy: -1.372 local terms energy: -233.314033 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -678.780594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.780594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.318015 (E_RNA) where: Base-Base interactions energy: -464.860 where: short stacking energy: -192.309 Base-Backbone interact. energy: -1.166 local terms energy: -213.291727 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -47.405 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: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -670.162785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.162785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.586734 (E_RNA) where: Base-Base interactions energy: -458.784 where: short stacking energy: -192.313 Base-Backbone interact. energy: 0.491 local terms energy: -212.293631 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -571.383426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.383426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.003631 (E_RNA) where: Base-Base interactions energy: -371.377 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.457 local terms energy: -200.170116 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -550.180272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.180272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.298996 (E_RNA) where: Base-Base interactions energy: -357.271 where: short stacking energy: -162.491 Base-Backbone interact. energy: 1.648 local terms energy: -194.676770 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -29.641 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -462.940266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.940266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.208140 (E_RNA) where: Base-Base interactions energy: -302.677 where: short stacking energy: -141.290 Base-Backbone interact. energy: 0.105 local terms energy: -160.636016 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -24.336 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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -346.708228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.708228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.317008 (E_RNA) where: Base-Base interactions energy: -200.974 where: short stacking energy: -95.807 Base-Backbone interact. energy: -0.990 local terms energy: -145.353764 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -5.022 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -331.954560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.954560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.499721 (E_RNA) where: Base-Base interactions energy: -183.496 where: short stacking energy: -80.540 Base-Backbone interact. energy: 0.097 local terms energy: -150.100738 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -798.470746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.470746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.357381 (E_RNA) where: Base-Base interactions energy: -540.338 where: short stacking energy: -231.079 Base-Backbone interact. energy: -1.051 local terms energy: -257.967460 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -65.471 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -777.026028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.026028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.097325 (E_RNA) where: Base-Base interactions energy: -527.728 where: short stacking energy: -223.159 Base-Backbone interact. energy: -2.218 local terms energy: -247.151464 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -65.113 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -764.340314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.340314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.288846 (E_RNA) where: Base-Base interactions energy: -503.817 where: short stacking energy: -228.575 Base-Backbone interact. energy: 0.566 local terms energy: -262.037913 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -71.561 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -680.460310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.460310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.262635 (E_RNA) where: Base-Base interactions energy: -462.914 where: short stacking energy: -195.328 Base-Backbone interact. energy: -1.229 local terms energy: -217.120237 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -662.450092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.450092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.692918 (E_RNA) where: Base-Base interactions energy: -450.438 where: short stacking energy: -189.317 Base-Backbone interact. energy: -0.454 local terms energy: -211.800772 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -49.808 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: 422 Temperature: 1.150000 Total energy: -594.778370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024865 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.745 local terms energy: -216.457380 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -51.155 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: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -513.516140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.516140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.650134 (E_RNA) where: Base-Base interactions energy: -318.364 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.404 local terms energy: -194.882974 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -40.316 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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -470.899311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.899311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.110781 (E_RNA) where: Base-Base interactions energy: -309.475 where: short stacking energy: -140.188 Base-Backbone interact. energy: 2.289 local terms energy: -163.925488 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -27.657 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: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -353.332899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.332899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.933447 (E_RNA) where: Base-Base interactions energy: -193.600 where: short stacking energy: -95.298 Base-Backbone interact. energy: 1.754 local terms energy: -162.087139 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -360.432344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.432344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.812640 (E_RNA) where: Base-Base interactions energy: -213.013 where: short stacking energy: -101.426 Base-Backbone interact. energy: -0.197 local terms energy: -147.602214 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -799.450639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.450639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.541611 (E_RNA) where: Base-Base interactions energy: -560.077 where: short stacking energy: -230.546 Base-Backbone interact. energy: 0.213 local terms energy: -239.676947 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -62.122 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -771.523494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.523494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.883509 (E_RNA) where: Base-Base interactions energy: -516.751 where: short stacking energy: -214.396 Base-Backbone interact. energy: -2.162 local terms energy: -252.970771 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -62.136 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -737.312614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.312614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.770072 (E_RNA) where: Base-Base interactions energy: -477.330 where: short stacking energy: -213.777 Base-Backbone interact. energy: -1.743 local terms energy: -258.697033 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -690.793145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.793145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.453005 (E_RNA) where: Base-Base interactions energy: -473.325 where: short stacking energy: -188.212 Base-Backbone interact. energy: -0.900 local terms energy: -217.228626 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -43.130 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -667.312799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.312799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.497904 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -175.302 Base-Backbone interact. energy: -1.844 local terms energy: -224.168989 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -581.242941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.242941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.399064 (E_RNA) where: Base-Base interactions energy: -381.062 where: short stacking energy: -161.869 Base-Backbone interact. energy: 0.014 local terms energy: -200.350550 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -36.835 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -470.632911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.632911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.942438 (E_RNA) where: Base-Base interactions energy: -293.897 where: short stacking energy: -133.027 Base-Backbone interact. energy: 0.646 local terms energy: -178.691459 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -488.095337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.095337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.103255 (E_RNA) where: Base-Base interactions energy: -288.797 where: short stacking energy: -136.694 Base-Backbone interact. energy: -1.217 local terms energy: -199.089268 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -377.868585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.868585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.854182 (E_RNA) where: Base-Base interactions energy: -208.462 where: short stacking energy: -98.333 Base-Backbone interact. energy: 1.792 local terms energy: -172.184143 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -360.591542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.591542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.183292 (E_RNA) where: Base-Base interactions energy: -216.838 where: short stacking energy: -108.939 Base-Backbone interact. energy: 2.232 local terms energy: -146.577478 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -9.346 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: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -808.059454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.059454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.460373 (E_RNA) where: Base-Base interactions energy: -554.373 where: short stacking energy: -231.749 Base-Backbone interact. energy: 0.398 local terms energy: -254.485545 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -63.955 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -765.588064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.588064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.719691 (E_RNA) where: Base-Base interactions energy: -515.395 where: short stacking energy: -223.255 Base-Backbone interact. energy: 2.520 local terms energy: -252.845053 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -65.247 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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -756.050893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.050893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.483493 (E_RNA) where: Base-Base interactions energy: -499.266 where: short stacking energy: -226.391 Base-Backbone interact. energy: 0.497 local terms energy: -257.714079 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -67.111 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -694.389939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.389939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.465170 (E_RNA) where: Base-Base interactions energy: -460.435 where: short stacking energy: -200.136 Base-Backbone interact. energy: -1.757 local terms energy: -232.272358 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -57.773 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -672.400288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.400288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.338644 (E_RNA) where: Base-Base interactions energy: -442.004 where: short stacking energy: -185.062 Base-Backbone interact. energy: -1.093 local terms energy: -230.241009 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -55.567 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: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -557.885725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.885725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182972 (E_RNA) where: Base-Base interactions energy: -370.380 where: short stacking energy: -155.693 Base-Backbone interact. energy: 0.142 local terms energy: -187.944175 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -453.339995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.339995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.691490 (E_RNA) where: Base-Base interactions energy: -262.001 where: short stacking energy: -116.103 Base-Backbone interact. energy: 0.539 local terms energy: -192.229863 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -24.700 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: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -458.670053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.670053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.255153 (E_RNA) where: Base-Base interactions energy: -278.113 where: short stacking energy: -127.072 Base-Backbone interact. energy: -1.891 local terms energy: -179.250370 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -410.145854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.145854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.912797 (E_RNA) where: Base-Base interactions energy: -246.337 where: short stacking energy: -105.820 Base-Backbone interact. energy: -0.354 local terms energy: -164.221952 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -13.641 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: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -375.138219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.138219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.637173 (E_RNA) where: Base-Base interactions energy: -212.890 where: short stacking energy: -97.982 Base-Backbone interact. energy: -0.519 local terms energy: -162.228414 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -6.482 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: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -814.920898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.920898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.210364 (E_RNA) where: Base-Base interactions energy: -559.741 where: short stacking energy: -226.970 Base-Backbone interact. energy: -0.304 local terms energy: -255.164922 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -60.641 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -781.197432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.197432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.471357 (E_RNA) where: Base-Base interactions energy: -517.275 where: short stacking energy: -230.122 Base-Backbone interact. energy: -0.423 local terms energy: -263.773471 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -71.693 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -765.448370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.448370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.628884 (E_RNA) where: Base-Base interactions energy: -503.800 where: short stacking energy: -222.588 Base-Backbone interact. energy: -1.525 local terms energy: -260.303803 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -73.604 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -693.365808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.365808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.760259 (E_RNA) where: Base-Base interactions energy: -475.577 where: short stacking energy: -190.365 Base-Backbone interact. energy: -1.349 local terms energy: -216.833757 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -670.646959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.646959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.673869 (E_RNA) where: Base-Base interactions energy: -453.858 where: short stacking energy: -175.098 Base-Backbone interact. energy: -3.198 local terms energy: -214.617950 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -53.712 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -558.539803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.539803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301851 (E_RNA) where: Base-Base interactions energy: -365.177 where: short stacking energy: -159.270 Base-Backbone interact. energy: 0.657 local terms energy: -194.781171 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -44.130 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -468.461629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.461629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.831800 (E_RNA) where: Base-Base interactions energy: -263.292 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.562 local terms energy: -204.977069 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -435.045880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.045880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.234819 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -124.221 Base-Backbone interact. energy: 3.859 local terms energy: -167.405315 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -424.067976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.067976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.447749 (E_RNA) where: Base-Base interactions energy: -239.612 where: short stacking energy: -104.893 Base-Backbone interact. energy: -0.774 local terms energy: -184.061925 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -340.262843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.262843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.688283 (E_RNA) where: Base-Base interactions energy: -187.437 where: short stacking energy: -99.133 Base-Backbone interact. energy: -0.517 local terms energy: -152.734499 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -12.793 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: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -790.267339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.267339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.711708 (E_RNA) where: Base-Base interactions energy: -540.924 where: short stacking energy: -223.296 Base-Backbone interact. energy: -1.092 local terms energy: -248.695531 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -58.011 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -779.553376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.553376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.180268 (E_RNA) where: Base-Base interactions energy: -538.176 where: short stacking energy: -228.654 Base-Backbone interact. energy: 0.485 local terms energy: -242.488619 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -702.748544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.748544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.276872 (E_RNA) where: Base-Base interactions energy: -479.625 where: short stacking energy: -192.946 Base-Backbone interact. energy: -1.359 local terms energy: -222.293191 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -727.051266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.051266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.239898 (E_RNA) where: Base-Base interactions energy: -488.499 where: short stacking energy: -209.655 Base-Backbone interact. energy: -2.540 local terms energy: -236.201258 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -62.959 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -650.348705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.348705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.985416 (E_RNA) where: Base-Base interactions energy: -449.068 where: short stacking energy: -162.709 Base-Backbone interact. energy: -2.516 local terms energy: -200.401861 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -575.553270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.777135 (E_RNA) where: Base-Base interactions energy: -375.661 where: short stacking energy: -173.657 Base-Backbone interact. energy: 0.612 local terms energy: -200.727798 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -470.884040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.884040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.098662 (E_RNA) where: Base-Base interactions energy: -289.164 where: short stacking energy: -124.470 Base-Backbone interact. energy: 2.325 local terms energy: -184.259359 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -449.933190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.933190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.039895 (E_RNA) where: Base-Base interactions energy: -276.513 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.684 local terms energy: -172.843643 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -21.277 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -427.317162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.317162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.630070 (E_RNA) where: Base-Base interactions energy: -247.551 where: short stacking energy: -102.843 Base-Backbone interact. energy: -0.821 local terms energy: -179.258268 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -17.859 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: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -351.814660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.814660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.617208 (E_RNA) where: Base-Base interactions energy: -197.589 where: short stacking energy: -97.791 Base-Backbone interact. energy: -1.984 local terms energy: -153.044680 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -826.390656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.390656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.902455 (E_RNA) where: Base-Base interactions energy: -577.191 where: short stacking energy: -247.827 Base-Backbone interact. energy: -0.777 local terms energy: -248.934311 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -69.039 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: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -761.209895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.209895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.964330 (E_RNA) where: Base-Base interactions energy: -515.671 where: short stacking energy: -220.534 Base-Backbone interact. energy: -0.784 local terms energy: -245.509416 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -61.550 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -731.376832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.376832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.477150 (E_RNA) where: Base-Base interactions energy: -505.244 where: short stacking energy: -198.286 Base-Backbone interact. energy: 0.099 local terms energy: -226.331850 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -52.868 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: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -740.111703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.111703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.862369 (E_RNA) where: Base-Base interactions energy: -503.005 where: short stacking energy: -199.627 Base-Backbone interact. energy: -1.200 local terms energy: -236.657353 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -62.862 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -665.507781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.507781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.567705 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -200.349 Base-Backbone interact. energy: -0.902 local terms energy: -222.869443 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -495.802719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.802719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.520629 (E_RNA) where: Base-Base interactions energy: -305.372 where: short stacking energy: -131.124 Base-Backbone interact. energy: 1.347 local terms energy: -192.496242 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -32.424 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -559.165454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.165454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566109 (E_RNA) where: Base-Base interactions energy: -365.181 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.423 local terms energy: -193.961462 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -33.486 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: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -450.343983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.343983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.049852 (E_RNA) where: Base-Base interactions energy: -282.419 where: short stacking energy: -137.519 Base-Backbone interact. energy: 0.051 local terms energy: -168.682595 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -399.218001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.218001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.433396 (E_RNA) where: Base-Base interactions energy: -237.617 where: short stacking energy: -116.507 Base-Backbone interact. energy: 0.008 local terms energy: -163.824727 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -340.262161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.262161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.531385 (E_RNA) where: Base-Base interactions energy: -194.003 where: short stacking energy: -81.343 Base-Backbone interact. energy: -0.852 local terms energy: -145.676886 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -16.194 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: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -798.021875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.021875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.574822 (E_RNA) where: Base-Base interactions energy: -556.970 where: short stacking energy: -220.710 Base-Backbone interact. energy: -1.538 local terms energy: -240.066926 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -63.272 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: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -785.912904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.912904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.543886 (E_RNA) where: Base-Base interactions energy: -523.542 where: short stacking energy: -238.381 Base-Backbone interact. energy: -0.831 local terms energy: -262.170630 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -68.765 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -764.351355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.351355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.977760 (E_RNA) where: Base-Base interactions energy: -509.891 where: short stacking energy: -219.760 Base-Backbone interact. energy: -1.345 local terms energy: -253.742178 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -68.669 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -711.311672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.311672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.582030 (E_RNA) where: Base-Base interactions energy: -493.793 where: short stacking energy: -207.555 Base-Backbone interact. energy: -2.252 local terms energy: -215.537465 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -55.591 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -656.083808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.083808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.032445 (E_RNA) where: Base-Base interactions energy: -442.468 where: short stacking energy: -203.089 Base-Backbone interact. energy: 0.767 local terms energy: -217.331420 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -491.934931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.934931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.280057 (E_RNA) where: Base-Base interactions energy: -299.578 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.575 local terms energy: -192.127316 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -548.819043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.819043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.781607 (E_RNA) where: Base-Base interactions energy: -355.077 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.260 local terms energy: -194.444440 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -443.883268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.883268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.933348 (E_RNA) where: Base-Base interactions energy: -269.280 where: short stacking energy: -135.758 Base-Backbone interact. energy: 1.208 local terms energy: -176.861035 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -396.880865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.880865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.134773 (E_RNA) where: Base-Base interactions energy: -245.937 where: short stacking energy: -99.588 Base-Backbone interact. energy: -3.495 local terms energy: -147.702542 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -10.391 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: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -424.216674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.216674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.325931 (E_RNA) where: Base-Base interactions energy: -259.355 where: short stacking energy: -97.399 Base-Backbone interact. energy: 1.091 local terms energy: -167.061374 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -9.425 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: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -812.495864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.495864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.031024 (E_RNA) where: Base-Base interactions energy: -556.826 where: short stacking energy: -247.172 Base-Backbone interact. energy: -0.023 local terms energy: -256.181971 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -66.722 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -796.229662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.229662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.388199 (E_RNA) where: Base-Base interactions energy: -527.230 where: short stacking energy: -237.090 Base-Backbone interact. energy: -1.125 local terms energy: -268.033950 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -78.125 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -744.053285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.053285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.531544 (E_RNA) where: Base-Base interactions energy: -489.939 where: short stacking energy: -211.477 Base-Backbone interact. energy: 0.129 local terms energy: -254.722025 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -68.126 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -719.938007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.938007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.968553 (E_RNA) where: Base-Base interactions energy: -485.830 where: short stacking energy: -207.902 Base-Backbone interact. energy: -0.670 local terms energy: -233.468105 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -58.908 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: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -676.800086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.800086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.494648 (E_RNA) where: Base-Base interactions energy: -451.701 where: short stacking energy: -193.155 Base-Backbone interact. energy: -0.454 local terms energy: -225.339482 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -610.359958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.359958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.523396 (E_RNA) where: Base-Base interactions energy: -400.840 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.165 local terms energy: -209.518594 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -474.619537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.619537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.910056 (E_RNA) where: Base-Base interactions energy: -278.071 where: short stacking energy: -113.036 Base-Backbone interact. energy: -1.739 local terms energy: -195.100133 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -444.192716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.192716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.771476 (E_RNA) where: Base-Base interactions energy: -274.585 where: short stacking energy: -137.599 Base-Backbone interact. energy: 1.388 local terms energy: -171.574236 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -32.303 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: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -374.266185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.266185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.545273 (E_RNA) where: Base-Base interactions energy: -217.556 where: short stacking energy: -106.228 Base-Backbone interact. energy: 2.114 local terms energy: -159.102846 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -400.147841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.147841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.090105 (E_RNA) where: Base-Base interactions energy: -251.141 where: short stacking energy: -116.035 Base-Backbone interact. energy: 2.606 local terms energy: -154.555580 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -13.218 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -813.547637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.547637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.240674 (E_RNA) where: Base-Base interactions energy: -566.878 where: short stacking energy: -235.877 Base-Backbone interact. energy: 4.502 local terms energy: -251.864795 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -781.947671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.947671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.018115 (E_RNA) where: Base-Base interactions energy: -543.283 where: short stacking energy: -220.677 Base-Backbone interact. energy: -0.677 local terms energy: -238.057324 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -59.802 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -748.131229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.131229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.384727 (E_RNA) where: Base-Base interactions energy: -505.961 where: short stacking energy: -226.916 Base-Backbone interact. energy: -1.188 local terms energy: -241.235403 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -65.016 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -706.660288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.660288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.245128 (E_RNA) where: Base-Base interactions energy: -482.674 where: short stacking energy: -207.351 Base-Backbone interact. energy: -3.144 local terms energy: -221.427375 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -54.229 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -666.020943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.020943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.292326 (E_RNA) where: Base-Base interactions energy: -446.066 where: short stacking energy: -183.920 Base-Backbone interact. energy: -0.839 local terms energy: -220.387214 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -603.345904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.456733 (E_RNA) where: Base-Base interactions energy: -397.144 where: short stacking energy: -177.819 Base-Backbone interact. energy: 2.275 local terms energy: -208.587983 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -50.661 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: 430 Temperature: 1.200000 Total energy: -453.256548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.256548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.610643 (E_RNA) where: Base-Base interactions energy: -287.631 where: short stacking energy: -151.076 Base-Backbone interact. energy: 0.492 local terms energy: -166.471480 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -31.339 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -448.269360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.269360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.885477 (E_RNA) where: Base-Base interactions energy: -266.832 where: short stacking energy: -122.544 Base-Backbone interact. energy: -0.100 local terms energy: -181.953114 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -24.395 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: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -442.490961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.490961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.764276 (E_RNA) where: Base-Base interactions energy: -260.407 where: short stacking energy: -114.479 Base-Backbone interact. energy: 1.409 local terms energy: -183.766013 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -20.890 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: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -350.066325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.066325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.181214 (E_RNA) where: Base-Base interactions energy: -191.381 where: short stacking energy: -83.491 Base-Backbone interact. energy: -0.113 local terms energy: -158.687273 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -14.850 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: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -817.346112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.346112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.676401 (E_RNA) where: Base-Base interactions energy: -576.920 where: short stacking energy: -243.991 Base-Backbone interact. energy: -0.200 local terms energy: -240.556260 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -66.256 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: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -813.029635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.029635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.496155 (E_RNA) where: Base-Base interactions energy: -561.266 where: short stacking energy: -230.111 Base-Backbone interact. energy: -1.991 local terms energy: -250.238744 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -72.653 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -727.613369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.613369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.046242 (E_RNA) where: Base-Base interactions energy: -490.339 where: short stacking energy: -210.056 Base-Backbone interact. energy: -1.269 local terms energy: -236.437687 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -70.217 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: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -670.827304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.827304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.933077 (E_RNA) where: Base-Base interactions energy: -444.673 where: short stacking energy: -179.241 Base-Backbone interact. energy: -1.027 local terms energy: -225.232960 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -696.484534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.484534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.969579 (E_RNA) where: Base-Base interactions energy: -469.427 where: short stacking energy: -198.080 Base-Backbone interact. energy: -0.742 local terms energy: -226.800540 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -584.949173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.949173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.263276 (E_RNA) where: Base-Base interactions energy: -363.505 where: short stacking energy: -167.394 Base-Backbone interact. energy: 0.934 local terms energy: -222.692122 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -476.209417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.209417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.490093 (E_RNA) where: Base-Base interactions energy: -291.727 where: short stacking energy: -131.800 Base-Backbone interact. energy: 2.122 local terms energy: -186.884259 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -29.027 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: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -465.301777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.301777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.235047 (E_RNA) where: Base-Base interactions energy: -293.279 where: short stacking energy: -133.639 Base-Backbone interact. energy: -1.884 local terms energy: -171.072070 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -422.948316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.948316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.344381 (E_RNA) where: Base-Base interactions energy: -271.561 where: short stacking energy: -111.994 Base-Backbone interact. energy: -1.230 local terms energy: -150.553322 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -25.112 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: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -345.698910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.698910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.222755 (E_RNA) where: Base-Base interactions energy: -176.890 where: short stacking energy: -96.746 Base-Backbone interact. energy: -0.645 local terms energy: -168.687425 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -819.461260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.461260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.827269 (E_RNA) where: Base-Base interactions energy: -557.776 where: short stacking energy: -241.832 Base-Backbone interact. energy: -1.250 local terms energy: -260.800417 where: bonds (distance) C4'-P energy: -57.461 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -824.316962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.316962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.789649 (E_RNA) where: Base-Base interactions energy: -567.502 where: short stacking energy: -238.517 Base-Backbone interact. energy: -0.048 local terms energy: -257.239378 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -70.052 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -760.460706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.460706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.978522 (E_RNA) where: Base-Base interactions energy: -524.386 where: short stacking energy: -244.586 Base-Backbone interact. energy: -0.610 local terms energy: -235.981630 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -61.964 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: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -671.558923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.558923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.090946 (E_RNA) where: Base-Base interactions energy: -456.735 where: short stacking energy: -177.348 Base-Backbone interact. energy: -1.640 local terms energy: -213.715944 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -660.441554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.441554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.079502 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.632 local terms energy: -214.839042 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -44.910 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: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -583.303188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437051 (E_RNA) where: Base-Base interactions energy: -370.832 where: short stacking energy: -172.640 Base-Backbone interact. energy: -1.790 local terms energy: -210.815003 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -478.931286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.931286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.885996 (E_RNA) where: Base-Base interactions energy: -302.754 where: short stacking energy: -126.618 Base-Backbone interact. energy: -0.462 local terms energy: -176.670280 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -480.424224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.424224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.521922 (E_RNA) where: Base-Base interactions energy: -307.691 where: short stacking energy: -135.116 Base-Backbone interact. energy: -2.004 local terms energy: -172.827459 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 2.098 (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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -405.900231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.900231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.262025 (E_RNA) where: Base-Base interactions energy: -229.081 where: short stacking energy: -98.495 Base-Backbone interact. energy: 0.482 local terms energy: -177.663295 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -349.516120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.516120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.326311 (E_RNA) where: Base-Base interactions energy: -198.329 where: short stacking energy: -87.714 Base-Backbone interact. energy: -0.314 local terms energy: -151.683731 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -803.181745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.181745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.000696 (E_RNA) where: Base-Base interactions energy: -557.378 where: short stacking energy: -211.838 Base-Backbone interact. energy: 1.333 local terms energy: -247.955177 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -808.756501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.756501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.782054 (E_RNA) where: Base-Base interactions energy: -563.044 where: short stacking energy: -224.283 Base-Backbone interact. energy: 0.644 local terms energy: -246.381585 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -751.943229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.943229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.370430 (E_RNA) where: Base-Base interactions energy: -490.032 where: short stacking energy: -222.477 Base-Backbone interact. energy: -1.135 local terms energy: -261.203954 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -69.946 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -687.577823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.577823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.848203 (E_RNA) where: Base-Base interactions energy: -466.347 where: short stacking energy: -205.909 Base-Backbone interact. energy: -0.832 local terms energy: -221.668924 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -680.631542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.631542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.192211 (E_RNA) where: Base-Base interactions energy: -482.634 where: short stacking energy: -188.836 Base-Backbone interact. energy: -0.957 local terms energy: -198.600654 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -599.115378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.879642 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -170.657 Base-Backbone interact. energy: 1.617 local terms energy: -208.593981 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -469.712628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.712628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.077946 (E_RNA) where: Base-Base interactions energy: -315.848 where: short stacking energy: -131.716 Base-Backbone interact. energy: -1.820 local terms energy: -152.410808 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -20.388 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -506.562123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.562123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.967972 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -144.709 Base-Backbone interact. energy: -1.360 local terms energy: -184.812391 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -408.963266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.963266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.081908 (E_RNA) where: Base-Base interactions energy: -236.654 where: short stacking energy: -112.745 Base-Backbone interact. energy: -0.170 local terms energy: -172.257175 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -22.863 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: 433 Temperature: 1.350000 Total energy: -357.176937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.176937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.181250 (E_RNA) where: Base-Base interactions energy: -209.376 where: short stacking energy: -99.546 Base-Backbone interact. energy: -0.678 local terms energy: -148.126695 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -809.900624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.900624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.921734 (E_RNA) where: Base-Base interactions energy: -563.636 where: short stacking energy: -224.610 Base-Backbone interact. energy: 0.462 local terms energy: -246.748051 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -804.530463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.530463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.822745 (E_RNA) where: Base-Base interactions energy: -573.288 where: short stacking energy: -231.522 Base-Backbone interact. energy: 8.942 local terms energy: -240.476472 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -57.133 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: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -744.378212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.378212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.841240 (E_RNA) where: Base-Base interactions energy: -500.553 where: short stacking energy: -224.793 Base-Backbone interact. energy: -0.437 local terms energy: -243.851268 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -63.162 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: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -676.727886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.727886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.972000 (E_RNA) where: Base-Base interactions energy: -466.190 where: short stacking energy: -190.601 Base-Backbone interact. energy: -0.997 local terms energy: -210.784596 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -646.704267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.704267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.720184 (E_RNA) where: Base-Base interactions energy: -453.418 where: short stacking energy: -190.635 Base-Backbone interact. energy: -1.242 local terms energy: -193.060771 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -598.129156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.148787 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -177.300 Base-Backbone interact. energy: -1.417 local terms energy: -199.495726 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 2.020 (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: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -513.639771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.639771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.049293 (E_RNA) where: Base-Base interactions energy: -328.594 where: short stacking energy: -129.521 Base-Backbone interact. energy: -1.180 local terms energy: -184.275241 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -22.902 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: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -482.953458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.953458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.577125 (E_RNA) where: Base-Base interactions energy: -298.769 where: short stacking energy: -144.603 Base-Backbone interact. energy: -1.233 local terms energy: -183.575257 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -378.137651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.137651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.632820 (E_RNA) where: Base-Base interactions energy: -220.859 where: short stacking energy: -122.112 Base-Backbone interact. energy: 5.111 local terms energy: -162.884239 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -359.715012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.715012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.969287 (E_RNA) where: Base-Base interactions energy: -224.578 where: short stacking energy: -90.910 Base-Backbone interact. energy: -0.899 local terms energy: -134.492470 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -825.101747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.101747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.308643 (E_RNA) where: Base-Base interactions energy: -560.974 where: short stacking energy: -234.118 Base-Backbone interact. energy: -0.613 local terms energy: -263.722532 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -65.294 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -792.754076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.754076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.786014 (E_RNA) where: Base-Base interactions energy: -551.131 where: short stacking energy: -215.224 Base-Backbone interact. energy: 2.326 local terms energy: -243.981217 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -58.711 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -756.027423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.027423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.253060 (E_RNA) where: Base-Base interactions energy: -496.352 where: short stacking energy: -215.243 Base-Backbone interact. energy: -0.242 local terms energy: -259.658996 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -66.944 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -644.549865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.549865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.728446 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -177.076 Base-Backbone interact. energy: -0.410 local terms energy: -203.207828 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -47.155 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -633.548908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.548908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.018847 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -182.418 Base-Backbone interact. energy: 2.591 local terms energy: -227.140856 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -623.063244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.063244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.743231 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -176.036 Base-Backbone interact. energy: -0.775 local terms energy: -206.704738 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -498.036570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.036570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.635655 (E_RNA) where: Base-Base interactions energy: -313.252 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.115 local terms energy: -185.268062 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -482.646775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.646775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.278537 (E_RNA) where: Base-Base interactions energy: -295.241 where: short stacking energy: -134.903 Base-Backbone interact. energy: 5.701 local terms energy: -193.738869 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -377.721445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.721445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.910206 (E_RNA) where: Base-Base interactions energy: -212.328 where: short stacking energy: -100.780 Base-Backbone interact. energy: -1.389 local terms energy: -164.192715 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -11.737 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: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -366.896777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.896777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.416360 (E_RNA) where: Base-Base interactions energy: -217.067 where: short stacking energy: -105.191 Base-Backbone interact. energy: -0.263 local terms energy: -150.086278 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -811.584361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.584361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.020740 (E_RNA) where: Base-Base interactions energy: -553.507 where: short stacking energy: -229.219 Base-Backbone interact. energy: -1.910 local terms energy: -256.603361 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -67.584 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: 436 Temperature: 0.950000 Total energy: -797.148318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.148318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.212501 (E_RNA) where: Base-Base interactions energy: -544.591 where: short stacking energy: -238.309 Base-Backbone interact. energy: 0.976 local terms energy: -253.598110 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -69.510 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -737.187941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.187941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.452944 (E_RNA) where: Base-Base interactions energy: -480.047 where: short stacking energy: -202.524 Base-Backbone interact. energy: -1.281 local terms energy: -256.124468 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -69.313 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -677.938467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.938467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.687637 (E_RNA) where: Base-Base interactions energy: -452.975 where: short stacking energy: -196.543 Base-Backbone interact. energy: -2.852 local terms energy: -222.860362 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -56.399 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -645.258618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.258618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.625367 (E_RNA) where: Base-Base interactions energy: -415.896 where: short stacking energy: -172.962 Base-Backbone interact. energy: -1.041 local terms energy: -228.688639 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -49.077 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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -643.743215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.743215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.031818 (E_RNA) where: Base-Base interactions energy: -429.751 where: short stacking energy: -190.337 Base-Backbone interact. energy: -0.237 local terms energy: -216.043487 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -528.926576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.926576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.271790 (E_RNA) where: Base-Base interactions energy: -341.349 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.397 local terms energy: -187.525485 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -463.186033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.186033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.408162 (E_RNA) where: Base-Base interactions energy: -270.131 where: short stacking energy: -131.539 Base-Backbone interact. energy: -0.514 local terms energy: -192.763056 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -31.670 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: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -399.300336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.300336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.799286 (E_RNA) where: Base-Base interactions energy: -231.517 where: short stacking energy: -125.042 Base-Backbone interact. energy: 1.041 local terms energy: -169.322642 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -35.649 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: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -373.881207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.881207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.521792 (E_RNA) where: Base-Base interactions energy: -220.388 where: short stacking energy: -109.588 Base-Backbone interact. energy: 3.920 local terms energy: -158.053486 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -22.516 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: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -812.927551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.927551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.380334 (E_RNA) where: Base-Base interactions energy: -564.303 where: short stacking energy: -228.951 Base-Backbone interact. energy: -1.045 local terms energy: -248.031589 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -61.821 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: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -789.306777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.306777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.546840 (E_RNA) where: Base-Base interactions energy: -534.812 where: short stacking energy: -236.859 Base-Backbone interact. energy: -1.788 local terms energy: -252.946821 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -71.203 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -757.958498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.958498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.308395 (E_RNA) where: Base-Base interactions energy: -506.760 where: short stacking energy: -233.400 Base-Backbone interact. energy: 0.422 local terms energy: -251.970500 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -67.524 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -662.958651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.958651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.247435 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -181.788 Base-Backbone interact. energy: 2.852 local terms energy: -225.288731 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -46.399 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: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -626.703381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.703381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.507494 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.594 local terms energy: -210.657659 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -646.573200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.573200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.942191 (E_RNA) where: Base-Base interactions energy: -444.835 where: short stacking energy: -188.582 Base-Backbone interact. energy: -0.031 local terms energy: -202.076648 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -42.855 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: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -507.679254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.679254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.398799 (E_RNA) where: Base-Base interactions energy: -316.598 where: short stacking energy: -147.495 Base-Backbone interact. energy: -1.323 local terms energy: -190.478041 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -457.450334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.450334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.682645 (E_RNA) where: Base-Base interactions energy: -289.220 where: short stacking energy: -135.366 Base-Backbone interact. energy: -0.013 local terms energy: -168.449679 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -387.686421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.686421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.762969 (E_RNA) where: Base-Base interactions energy: -232.590 where: short stacking energy: -111.245 Base-Backbone interact. energy: -1.436 local terms energy: -153.737166 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -17.278 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -399.776021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.776021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.289148 (E_RNA) where: Base-Base interactions energy: -248.183 where: short stacking energy: -116.200 Base-Backbone interact. energy: 0.010 local terms energy: -152.116183 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -21.119 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -814.449762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.449762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.048311 (E_RNA) where: Base-Base interactions energy: -564.176 where: short stacking energy: -232.946 Base-Backbone interact. energy: 1.370 local terms energy: -252.242295 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -65.707 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: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -777.822328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.822328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.144976 (E_RNA) where: Base-Base interactions energy: -523.638 where: short stacking energy: -218.977 Base-Backbone interact. energy: 2.183 local terms energy: -256.690261 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -736.105488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.105488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.322914 (E_RNA) where: Base-Base interactions energy: -475.108 where: short stacking energy: -210.557 Base-Backbone interact. energy: 0.644 local terms energy: -261.859337 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -75.206 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: 438 Temperature: 1.050000 Total energy: -682.988753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.988753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.293823 (E_RNA) where: Base-Base interactions energy: -465.664 where: short stacking energy: -187.507 Base-Backbone interact. energy: -0.660 local terms energy: -216.969978 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -666.371144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.371144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.453084 (E_RNA) where: Base-Base interactions energy: -447.819 where: short stacking energy: -193.716 Base-Backbone interact. energy: -0.121 local terms energy: -218.512675 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -635.739807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.739807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.969464 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -181.119 Base-Backbone interact. energy: -1.115 local terms energy: -203.045212 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -514.340034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.340034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.602504 (E_RNA) where: Base-Base interactions energy: -335.564 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.897 local terms energy: -179.141535 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 1.262 (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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -483.729384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.729384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.114759 (E_RNA) where: Base-Base interactions energy: -307.248 where: short stacking energy: -125.425 Base-Backbone interact. energy: -0.763 local terms energy: -177.103245 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -365.317261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.317261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.108213 (E_RNA) where: Base-Base interactions energy: -198.382 where: short stacking energy: -109.261 Base-Backbone interact. energy: -1.021 local terms energy: -166.705252 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -336.236848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.236848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.761438 (E_RNA) where: Base-Base interactions energy: -172.055 where: short stacking energy: -82.885 Base-Backbone interact. energy: -0.895 local terms energy: -164.811053 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -810.117533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.117533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.477955 (E_RNA) where: Base-Base interactions energy: -558.032 where: short stacking energy: -239.085 Base-Backbone interact. energy: 0.886 local terms energy: -253.332049 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -69.280 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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -762.556857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.556857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.750196 (E_RNA) where: Base-Base interactions energy: -512.900 where: short stacking energy: -222.024 Base-Backbone interact. energy: -0.405 local terms energy: -249.445635 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -70.944 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -772.164530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.164530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.926203 (E_RNA) where: Base-Base interactions energy: -524.938 where: short stacking energy: -221.292 Base-Backbone interact. energy: -0.864 local terms energy: -247.123482 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -67.846 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: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -667.640743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.640743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.236988 (E_RNA) where: Base-Base interactions energy: -451.384 where: short stacking energy: -179.156 Base-Backbone interact. energy: -0.079 local terms energy: -216.774829 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -689.677375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.677375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.001389 (E_RNA) where: Base-Base interactions energy: -470.265 where: short stacking energy: -199.535 Base-Backbone interact. energy: 0.739 local terms energy: -220.475920 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -50.184 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: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -597.880154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.880154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.386620 (E_RNA) where: Base-Base interactions energy: -394.452 where: short stacking energy: -176.454 Base-Backbone interact. energy: -1.558 local terms energy: -203.376639 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -526.566851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.566851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.076944 (E_RNA) where: Base-Base interactions energy: -346.528 where: short stacking energy: -145.405 Base-Backbone interact. energy: 0.762 local terms energy: -181.311236 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -23.735 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -493.811898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.811898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.042571 (E_RNA) where: Base-Base interactions energy: -303.721 where: short stacking energy: -133.169 Base-Backbone interact. energy: -2.371 local terms energy: -187.950611 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -29.703 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: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -359.464609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.464609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.845265 (E_RNA) where: Base-Base interactions energy: -203.162 where: short stacking energy: -99.546 Base-Backbone interact. energy: -0.427 local terms energy: -156.256983 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -11.770 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: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -403.445190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.445190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.295731 (E_RNA) where: Base-Base interactions energy: -235.140 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.974 local terms energy: -168.181553 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -14.993 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: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -771.049441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.049441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.506770 (E_RNA) where: Base-Base interactions energy: -508.260 where: short stacking energy: -234.729 Base-Backbone interact. energy: -1.080 local terms energy: -262.167632 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -67.749 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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -800.704362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.704362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.245080 (E_RNA) where: Base-Base interactions energy: -547.304 where: short stacking energy: -232.615 Base-Backbone interact. energy: 0.032 local terms energy: -254.972978 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -63.837 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -773.077920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.077920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.574870 (E_RNA) where: Base-Base interactions energy: -521.362 where: short stacking energy: -234.184 Base-Backbone interact. energy: -3.182 local terms energy: -249.030953 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -71.331 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -665.184182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.184182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.490804 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -152.328 Base-Backbone interact. energy: 1.350 local terms energy: -231.157267 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -43.002 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -661.095914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.095914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.924550 (E_RNA) where: Base-Base interactions energy: -460.645 where: short stacking energy: -196.309 Base-Backbone interact. energy: -2.056 local terms energy: -199.223396 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -48.569 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: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -606.818159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.818159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299954 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -170.805 Base-Backbone interact. energy: 0.614 local terms energy: -196.028592 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -523.427178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.427178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.489786 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -136.173 Base-Backbone interact. energy: -2.000 local terms energy: -173.529498 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -28.147 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: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -451.498620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.498620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.652844 (E_RNA) where: Base-Base interactions energy: -284.173 where: short stacking energy: -135.833 Base-Backbone interact. energy: -0.656 local terms energy: -167.823667 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -431.661238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.661238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.342749 (E_RNA) where: Base-Base interactions energy: -264.089 where: short stacking energy: -127.118 Base-Backbone interact. energy: -0.494 local terms energy: -168.760008 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -336.929034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.929034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.926397 (E_RNA) where: Base-Base interactions energy: -187.133 where: short stacking energy: -88.786 Base-Backbone interact. energy: -0.759 local terms energy: -153.034187 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -2.542 Dist. restrs. and SS energy: 3.997 (S_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: 441 Temperature: 0.900000 Total energy: -776.912394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.912394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.340459 (E_RNA) where: Base-Base interactions energy: -515.276 where: short stacking energy: -235.023 Base-Backbone interact. energy: -1.734 local terms energy: -260.330490 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -74.647 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -780.922396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.922396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.630579 (E_RNA) where: Base-Base interactions energy: -534.121 where: short stacking energy: -223.102 Base-Backbone interact. energy: -1.429 local terms energy: -246.081365 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -64.090 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: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -786.303947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.303947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.816984 (E_RNA) where: Base-Base interactions energy: -545.904 where: short stacking energy: -235.099 Base-Backbone interact. energy: 3.330 local terms energy: -244.242111 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -68.701 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -669.670733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.670733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.801321 (E_RNA) where: Base-Base interactions energy: -455.009 where: short stacking energy: -187.519 Base-Backbone interact. energy: -1.399 local terms energy: -214.393857 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -652.615108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.615108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.134979 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -182.282 Base-Backbone interact. energy: -1.711 local terms energy: -224.039748 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -50.723 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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -588.915468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.240638 (E_RNA) where: Base-Base interactions energy: -399.197 where: short stacking energy: -152.645 Base-Backbone interact. energy: 2.441 local terms energy: -192.484779 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -542.796269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.796269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.887889 (E_RNA) where: Base-Base interactions energy: -355.022 where: short stacking energy: -143.714 Base-Backbone interact. energy: -1.209 local terms energy: -186.657240 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -37.381 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: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -442.997942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.997942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.425511 (E_RNA) where: Base-Base interactions energy: -255.690 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.338 local terms energy: -187.397022 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -19.999 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -421.642851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.642851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.443510 (E_RNA) where: Base-Base interactions energy: -261.885 where: short stacking energy: -127.688 Base-Backbone interact. energy: -1.940 local terms energy: -158.617945 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -322.583877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.583877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.022646 (E_RNA) where: Base-Base interactions energy: -169.203 where: short stacking energy: -92.169 Base-Backbone interact. energy: 2.128 local terms energy: -158.946898 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -775.851887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.851887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.565657 (E_RNA) where: Base-Base interactions energy: -517.345 where: short stacking energy: -231.331 Base-Backbone interact. energy: -1.802 local terms energy: -257.418182 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -72.187 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -775.998293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.998293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.122035 (E_RNA) where: Base-Base interactions energy: -536.636 where: short stacking energy: -218.752 Base-Backbone interact. energy: -0.194 local terms energy: -239.291919 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -57.485 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -750.233045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.233045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.814927 (E_RNA) where: Base-Base interactions energy: -507.430 where: short stacking energy: -228.925 Base-Backbone interact. energy: 0.651 local terms energy: -244.036416 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -61.550 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -676.962044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.962044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.593849 (E_RNA) where: Base-Base interactions energy: -460.950 where: short stacking energy: -188.187 Base-Backbone interact. energy: 0.478 local terms energy: -217.121630 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -647.282485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.282485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.810990 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -181.893 Base-Backbone interact. energy: -0.135 local terms energy: -214.525480 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -624.640334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.640334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.249891 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -165.685 Base-Backbone interact. energy: 0.818 local terms energy: -198.055446 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -510.299422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.299422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.500312 (E_RNA) where: Base-Base interactions energy: -309.867 where: short stacking energy: -128.576 Base-Backbone interact. energy: 0.553 local terms energy: -201.186294 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -426.516421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.516421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.962812 (E_RNA) where: Base-Base interactions energy: -257.177 where: short stacking energy: -116.699 Base-Backbone interact. energy: -2.126 local terms energy: -167.659237 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -434.407023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.407023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.509733 (E_RNA) where: Base-Base interactions energy: -266.535 where: short stacking energy: -115.576 Base-Backbone interact. energy: 0.514 local terms energy: -168.489167 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -18.148 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -364.893145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.893145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.313415 (E_RNA) where: Base-Base interactions energy: -208.134 where: short stacking energy: -98.732 Base-Backbone interact. energy: -1.269 local terms energy: -155.909795 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -19.784 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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -777.950863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.950863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.077809 (E_RNA) where: Base-Base interactions energy: -520.122 where: short stacking energy: -226.885 Base-Backbone interact. energy: -0.586 local terms energy: -257.369872 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -71.525 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -782.199941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.199941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.401905 (E_RNA) where: Base-Base interactions energy: -520.967 where: short stacking energy: -228.437 Base-Backbone interact. energy: 1.159 local terms energy: -262.593531 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -64.401 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -754.233884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.233884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.642624 (E_RNA) where: Base-Base interactions energy: -533.917 where: short stacking energy: -215.343 Base-Backbone interact. energy: 4.751 local terms energy: -225.476874 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -672.150380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.150380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.520958 (E_RNA) where: Base-Base interactions energy: -466.307 where: short stacking energy: -176.455 Base-Backbone interact. energy: -1.963 local terms energy: -205.250409 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -660.789268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.789268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.734228 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.368 local terms energy: -227.910214 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -630.377953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.377953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.733637 (E_RNA) where: Base-Base interactions energy: -414.667 where: short stacking energy: -184.400 Base-Backbone interact. energy: 0.497 local terms energy: -216.563548 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -42.376 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: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -501.170630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.170630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.438713 (E_RNA) where: Base-Base interactions energy: -302.836 where: short stacking energy: -128.271 Base-Backbone interact. energy: 1.682 local terms energy: -200.284663 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -469.833426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.833426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.233006 (E_RNA) where: Base-Base interactions energy: -298.159 where: short stacking energy: -130.246 Base-Backbone interact. energy: -0.813 local terms energy: -171.260177 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -26.765 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: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -425.976516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.976516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.727076 (E_RNA) where: Base-Base interactions energy: -263.551 where: short stacking energy: -118.602 Base-Backbone interact. energy: -0.956 local terms energy: -162.219596 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -327.016372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.016372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.092780 (E_RNA) where: Base-Base interactions energy: -191.738 where: short stacking energy: -66.280 Base-Backbone interact. energy: 1.079 local terms energy: -136.433869 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: 0.195 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: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -783.527133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.527133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.662327 (E_RNA) where: Base-Base interactions energy: -519.298 where: short stacking energy: -236.272 Base-Backbone interact. energy: -0.941 local terms energy: -263.423927 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -760.870730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.870730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.072762 (E_RNA) where: Base-Base interactions energy: -498.255 where: short stacking energy: -228.391 Base-Backbone interact. energy: -0.404 local terms energy: -262.414076 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -71.198 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -754.955487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.955487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.392578 (E_RNA) where: Base-Base interactions energy: -516.790 where: short stacking energy: -201.663 Base-Backbone interact. energy: 1.283 local terms energy: -239.886265 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -55.145 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -687.416388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.416388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.308593 (E_RNA) where: Base-Base interactions energy: -465.329 where: short stacking energy: -195.965 Base-Backbone interact. energy: -1.729 local terms energy: -221.250717 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -671.920615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.920615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.425118 (E_RNA) where: Base-Base interactions energy: -466.857 where: short stacking energy: -184.713 Base-Backbone interact. energy: -0.571 local terms energy: -204.997442 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.327 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: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -601.685846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.685846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087193 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -158.512 Base-Backbone interact. energy: -2.456 local terms energy: -193.626170 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -36.612 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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -506.836056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.836056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.027977 (E_RNA) where: Base-Base interactions energy: -331.687 where: short stacking energy: -141.091 Base-Backbone interact. energy: -1.693 local terms energy: -174.648261 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 1.192 (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: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -418.796859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.796859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.113613 (E_RNA) where: Base-Base interactions energy: -250.568 where: short stacking energy: -117.050 Base-Backbone interact. energy: -0.997 local terms energy: -167.548109 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -15.771 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: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -349.583472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.583472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.295324 (E_RNA) where: Base-Base interactions energy: -199.133 where: short stacking energy: -97.146 Base-Backbone interact. energy: -0.465 local terms energy: -150.697831 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -20.346 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: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -379.718146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.718146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.076625 (E_RNA) where: Base-Base interactions energy: -224.615 where: short stacking energy: -96.213 Base-Backbone interact. energy: -0.825 local terms energy: -154.636094 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -788.619051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.619051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.916201 (E_RNA) where: Base-Base interactions energy: -532.415 where: short stacking energy: -230.768 Base-Backbone interact. energy: -0.885 local terms energy: -255.615736 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -70.340 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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -758.246826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.246826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.461283 (E_RNA) where: Base-Base interactions energy: -508.269 where: short stacking energy: -228.690 Base-Backbone interact. energy: 0.622 local terms energy: -250.814514 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -68.929 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -746.724019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.724019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.961347 (E_RNA) where: Base-Base interactions energy: -511.845 where: short stacking energy: -215.841 Base-Backbone interact. energy: -0.418 local terms energy: -234.698570 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -60.971 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -737.061759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.061759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.216437 (E_RNA) where: Base-Base interactions energy: -507.687 where: short stacking energy: -209.695 Base-Backbone interact. energy: -0.745 local terms energy: -228.784849 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -63.893 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -660.997734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.997734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.326498 (E_RNA) where: Base-Base interactions energy: -443.510 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.557 local terms energy: -218.259278 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -603.031617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.031617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145079 (E_RNA) where: Base-Base interactions energy: -404.383 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.589 local terms energy: -198.173142 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -509.051030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.051030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.333897 (E_RNA) where: Base-Base interactions energy: -317.363 where: short stacking energy: -136.011 Base-Backbone interact. energy: -1.731 local terms energy: -190.239987 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -28.861 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: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -465.201200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.201200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.911001 (E_RNA) where: Base-Base interactions energy: -282.156 where: short stacking energy: -126.582 Base-Backbone interact. energy: -0.687 local terms energy: -183.067840 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -357.205651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.205651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.013435 (E_RNA) where: Base-Base interactions energy: -196.218 where: short stacking energy: -89.024 Base-Backbone interact. energy: -2.322 local terms energy: -159.473637 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -10.275 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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -361.565482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.565482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.943768 (E_RNA) where: Base-Base interactions energy: -206.474 where: short stacking energy: -82.276 Base-Backbone interact. energy: -2.319 local terms energy: -153.150957 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -804.790302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.790302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.138533 (E_RNA) where: Base-Base interactions energy: -542.460 where: short stacking energy: -242.620 Base-Backbone interact. energy: 0.684 local terms energy: -263.362573 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -751.559833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.559833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.940852 (E_RNA) where: Base-Base interactions energy: -511.246 where: short stacking energy: -234.487 Base-Backbone interact. energy: -1.960 local terms energy: -238.734853 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -70.594 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -755.466658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.466658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.027417 (E_RNA) where: Base-Base interactions energy: -522.452 where: short stacking energy: -209.451 Base-Backbone interact. energy: -0.465 local terms energy: -233.110714 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -711.043300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.043300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.734958 (E_RNA) where: Base-Base interactions energy: -487.977 where: short stacking energy: -200.794 Base-Backbone interact. energy: -2.423 local terms energy: -221.335342 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -614.053748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.053748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.163366 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -162.796 Base-Backbone interact. energy: 0.073 local terms energy: -221.225729 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -41.593 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: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -625.717872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.717872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.099348 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -164.430 Base-Backbone interact. energy: -2.024 local terms energy: -193.857399 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -509.595366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.148650 (E_RNA) where: Base-Base interactions energy: -334.071 where: short stacking energy: -137.493 Base-Backbone interact. energy: -1.566 local terms energy: -175.511671 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -427.399558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.399558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.090090 (E_RNA) where: Base-Base interactions energy: -251.881 where: short stacking energy: -117.981 Base-Backbone interact. energy: -0.800 local terms energy: -175.409618 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -22.968 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -374.037408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.037408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.223228 (E_RNA) where: Base-Base interactions energy: -242.491 where: short stacking energy: -101.249 Base-Backbone interact. energy: 0.906 local terms energy: -132.638274 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -7.032 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -348.483216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.483216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.082489 (E_RNA) where: Base-Base interactions energy: -206.733 where: short stacking energy: -85.528 Base-Backbone interact. energy: -0.556 local terms energy: -141.793776 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -783.892869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.892869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.197504 (E_RNA) where: Base-Base interactions energy: -523.355 where: short stacking energy: -224.584 Base-Backbone interact. energy: -1.574 local terms energy: -259.268579 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -771.457949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.457949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.152866 (E_RNA) where: Base-Base interactions energy: -544.138 where: short stacking energy: -223.135 Base-Backbone interact. energy: 7.407 local terms energy: -235.422199 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -61.212 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -735.611550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.611550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.703209 (E_RNA) where: Base-Base interactions energy: -496.653 where: short stacking energy: -221.773 Base-Backbone interact. energy: -0.393 local terms energy: -238.657616 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -72.040 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: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -690.258759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.258759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.541088 (E_RNA) where: Base-Base interactions energy: -475.562 where: short stacking energy: -179.140 Base-Backbone interact. energy: -1.969 local terms energy: -213.009987 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -646.269807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.269807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.715633 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -184.376 Base-Backbone interact. energy: -0.239 local terms energy: -213.577419 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -631.751115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.751115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.018961 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -181.883 Base-Backbone interact. energy: 6.276 local terms energy: -211.421260 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -502.079093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.079093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.956168 (E_RNA) where: Base-Base interactions energy: -314.025 where: short stacking energy: -129.164 Base-Backbone interact. energy: -1.398 local terms energy: -187.532274 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.877 (S_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: -452.384528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.384528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.591390 (E_RNA) where: Base-Base interactions energy: -274.629 where: short stacking energy: -110.437 Base-Backbone interact. energy: 0.947 local terms energy: -178.908875 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -382.399835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.399835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.910282 (E_RNA) where: Base-Base interactions energy: -212.956 where: short stacking energy: -100.630 Base-Backbone interact. energy: -0.754 local terms energy: -169.200879 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -26.277 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -361.559748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.559748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.747618 (E_RNA) where: Base-Base interactions energy: -222.134 where: short stacking energy: -96.621 Base-Backbone interact. energy: -0.617 local terms energy: -138.996935 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -791.964565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.964565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.242872 (E_RNA) where: Base-Base interactions energy: -528.101 where: short stacking energy: -229.337 Base-Backbone interact. energy: -0.934 local terms energy: -263.208077 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -63.428 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: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -774.692600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.692600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.857105 (E_RNA) where: Base-Base interactions energy: -528.429 where: short stacking energy: -210.700 Base-Backbone interact. energy: -0.735 local terms energy: -245.692692 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -716.136163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.136163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.388575 (E_RNA) where: Base-Base interactions energy: -476.440 where: short stacking energy: -209.380 Base-Backbone interact. energy: -0.171 local terms energy: -239.777401 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -699.528329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.528329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.657935 (E_RNA) where: Base-Base interactions energy: -473.824 where: short stacking energy: -192.301 Base-Backbone interact. energy: 0.617 local terms energy: -226.450955 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -57.835 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: 448 Temperature: 1.100000 Total energy: -626.693605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.693605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.543781 (E_RNA) where: Base-Base interactions energy: -417.314 where: short stacking energy: -179.540 Base-Backbone interact. energy: 5.364 local terms energy: -215.593811 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -614.402132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.402132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.373097 (E_RNA) where: Base-Base interactions energy: -415.096 where: short stacking energy: -179.278 Base-Backbone interact. energy: -1.287 local terms energy: -199.990579 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -549.145893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.145893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.512997 (E_RNA) where: Base-Base interactions energy: -375.842 where: short stacking energy: -165.002 Base-Backbone interact. energy: -1.712 local terms energy: -171.958859 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -45.839 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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -448.721408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.721408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.743452 (E_RNA) where: Base-Base interactions energy: -286.604 where: short stacking energy: -126.133 Base-Backbone interact. energy: 0.967 local terms energy: -164.106368 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -404.880289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.880289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.707245 (E_RNA) where: Base-Base interactions energy: -230.196 where: short stacking energy: -123.267 Base-Backbone interact. energy: 0.720 local terms energy: -176.231089 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -345.360322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.360322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.344666 (E_RNA) where: Base-Base interactions energy: -189.114 where: short stacking energy: -102.281 Base-Backbone interact. energy: -0.188 local terms energy: -157.042523 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -786.073809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.073809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.252593 (E_RNA) where: Base-Base interactions energy: -519.204 where: short stacking energy: -235.975 Base-Backbone interact. energy: 0.193 local terms energy: -267.241585 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -784.361108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.361108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.770913 (E_RNA) where: Base-Base interactions energy: -546.483 where: short stacking energy: -232.858 Base-Backbone interact. energy: 6.399 local terms energy: -244.686521 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -58.937 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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -747.541077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.541077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.689344 (E_RNA) where: Base-Base interactions energy: -503.827 where: short stacking energy: -222.183 Base-Backbone interact. energy: -0.690 local terms energy: -243.171541 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -72.492 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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -726.238412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.238412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.641154 (E_RNA) where: Base-Base interactions energy: -476.469 where: short stacking energy: -185.579 Base-Backbone interact. energy: -1.994 local terms energy: -248.177997 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -662.829044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.829044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.166533 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -192.224 Base-Backbone interact. energy: -2.224 local terms energy: -230.115620 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -55.701 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -571.061064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.061064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155257 (E_RNA) where: Base-Base interactions energy: -369.465 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.968 local terms energy: -200.722064 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -45.358 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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -603.376555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.376555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797780 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -174.209 Base-Backbone interact. energy: -4.146 local terms energy: -185.547719 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -491.074058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.074058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.994428 (E_RNA) where: Base-Base interactions energy: -310.584 where: short stacking energy: -139.267 Base-Backbone interact. energy: 1.725 local terms energy: -183.135885 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -422.323885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.323885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.707636 (E_RNA) where: Base-Base interactions energy: -241.266 where: short stacking energy: -116.155 Base-Backbone interact. energy: 3.213 local terms energy: -184.654352 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -22.625 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: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -390.069039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.069039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.476063 (E_RNA) where: Base-Base interactions energy: -244.467 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.298 local terms energy: -145.710832 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -795.496439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.496439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.655888 (E_RNA) where: Base-Base interactions energy: -540.429 where: short stacking energy: -244.074 Base-Backbone interact. energy: -2.661 local terms energy: -252.565304 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -75.191 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: 450 Temperature: 0.950000 Total energy: -777.609722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.609722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.249070 (E_RNA) where: Base-Base interactions energy: -528.870 where: short stacking energy: -212.873 Base-Backbone interact. energy: -0.791 local terms energy: -248.588165 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -745.580538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.580538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.083052 (E_RNA) where: Base-Base interactions energy: -486.160 where: short stacking energy: -215.947 Base-Backbone interact. energy: -1.114 local terms energy: -258.808578 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -73.764 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: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -692.359020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.359020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.532782 (E_RNA) where: Base-Base interactions energy: -461.062 where: short stacking energy: -187.563 Base-Backbone interact. energy: -0.501 local terms energy: -230.970487 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -54.956 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -638.469033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.469033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.903717 (E_RNA) where: Base-Base interactions energy: -433.536 where: short stacking energy: -192.126 Base-Backbone interact. energy: -0.319 local terms energy: -205.048815 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -582.491354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.579047 (E_RNA) where: Base-Base interactions energy: -377.249 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.036 local terms energy: -205.293420 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -44.467 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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -582.808056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330243 (E_RNA) where: Base-Base interactions energy: -383.724 where: short stacking energy: -151.442 Base-Backbone interact. energy: 2.168 local terms energy: -201.774572 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -461.956629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.956629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.518859 (E_RNA) where: Base-Base interactions energy: -292.827 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.775 local terms energy: -168.916689 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -24.356 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: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -387.601707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.601707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.410003 (E_RNA) where: Base-Base interactions energy: -220.698 where: short stacking energy: -109.140 Base-Backbone interact. energy: 0.923 local terms energy: -168.635348 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -25.884 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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -337.310911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.310911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.208382 (E_RNA) where: Base-Base interactions energy: -189.000 where: short stacking energy: -100.685 Base-Backbone interact. energy: 0.384 local terms energy: -149.592246 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -800.866300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.866300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.102619 (E_RNA) where: Base-Base interactions energy: -529.612 where: short stacking energy: -243.717 Base-Backbone interact. energy: -0.297 local terms energy: -271.193796 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -72.761 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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -759.760219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.760219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.171012 (E_RNA) where: Base-Base interactions energy: -510.802 where: short stacking energy: -221.849 Base-Backbone interact. energy: -1.345 local terms energy: -248.024473 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -71.176 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -764.806991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.806991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.197947 (E_RNA) where: Base-Base interactions energy: -529.611 where: short stacking energy: -216.247 Base-Backbone interact. energy: 1.920 local terms energy: -237.506892 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -57.390 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: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -681.441661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.441661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.705053 (E_RNA) where: Base-Base interactions energy: -465.970 where: short stacking energy: -182.209 Base-Backbone interact. energy: -0.350 local terms energy: -215.385164 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -55.398 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: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -636.300354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.300354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.376048 (E_RNA) where: Base-Base interactions energy: -431.067 where: short stacking energy: -174.394 Base-Backbone interact. energy: -1.950 local terms energy: -204.359223 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -602.571819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.571819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.907576 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -167.155 Base-Backbone interact. energy: -2.444 local terms energy: -183.306449 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -34.725 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: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -545.809785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.809785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.127799 (E_RNA) where: Base-Base interactions energy: -361.557 where: short stacking energy: -155.793 Base-Backbone interact. energy: 0.996 local terms energy: -185.566795 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -34.383 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: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -493.475682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.475682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.710696 (E_RNA) where: Base-Base interactions energy: -296.446 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.901 local terms energy: -196.364017 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -31.195 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: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -376.560110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.560110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.726558 (E_RNA) where: Base-Base interactions energy: -235.479 where: short stacking energy: -106.788 Base-Backbone interact. energy: -2.606 local terms energy: -138.640859 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -14.414 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -353.840887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.840887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.357737 (E_RNA) where: Base-Base interactions energy: -194.349 where: short stacking energy: -91.327 Base-Backbone interact. energy: 2.060 local terms energy: -162.069486 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -16.164 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: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -808.243503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.243503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.554824 (E_RNA) where: Base-Base interactions energy: -535.799 where: short stacking energy: -245.472 Base-Backbone interact. energy: -0.805 local terms energy: -271.950937 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -79.122 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -763.845564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.845564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.160227 (E_RNA) where: Base-Base interactions energy: -500.380 where: short stacking energy: -224.393 Base-Backbone interact. energy: -1.411 local terms energy: -263.368695 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -72.155 Dist. restrs. and SS energy: 1.315 (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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -758.809497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.809497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.888657 (E_RNA) where: Base-Base interactions energy: -521.379 where: short stacking energy: -225.979 Base-Backbone interact. energy: -1.377 local terms energy: -237.132331 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -59.212 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -687.750621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.750621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.204519 (E_RNA) where: Base-Base interactions energy: -446.139 where: short stacking energy: -203.557 Base-Backbone interact. energy: 0.045 local terms energy: -242.110689 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -53.428 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -648.486234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.486234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.604246 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -183.984 Base-Backbone interact. energy: 0.330 local terms energy: -213.760183 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -51.866 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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -604.803571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.803571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.753442 (E_RNA) where: Base-Base interactions energy: -414.400 where: short stacking energy: -174.176 Base-Backbone interact. energy: 2.545 local terms energy: -194.897648 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 1.950 (S_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: 452 Temperature: 1.200000 Total energy: -573.309560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.309560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217643 (E_RNA) where: Base-Base interactions energy: -366.378 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.948 local terms energy: -206.890803 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -484.411808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.411808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.979444 (E_RNA) where: Base-Base interactions energy: -296.128 where: short stacking energy: -123.910 Base-Backbone interact. energy: -2.318 local terms energy: -186.533402 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -329.795825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.795825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.937990 (E_RNA) where: Base-Base interactions energy: -174.048 where: short stacking energy: -73.503 Base-Backbone interact. energy: -1.318 local terms energy: -154.571979 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -3.601 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: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -362.820137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.820137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.154903 (E_RNA) where: Base-Base interactions energy: -219.835 where: short stacking energy: -94.261 Base-Backbone interact. energy: 2.669 local terms energy: -145.988867 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -8.141 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -802.019683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.019683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.673152 (E_RNA) where: Base-Base interactions energy: -535.122 where: short stacking energy: -244.536 Base-Backbone interact. energy: 0.326 local terms energy: -267.876849 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -76.193 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -775.999712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.999712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.098696 (E_RNA) where: Base-Base interactions energy: -533.299 where: short stacking energy: -206.892 Base-Backbone interact. energy: -1.645 local terms energy: -241.154501 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -55.037 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: 453 Temperature: 1.000000 Total energy: -748.319149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.319149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.767221 (E_RNA) where: Base-Base interactions energy: -497.029 where: short stacking energy: -224.802 Base-Backbone interact. energy: -1.356 local terms energy: -250.382158 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -678.916379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.916379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.934252 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -183.351 Base-Backbone interact. energy: -2.011 local terms energy: -230.612349 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -49.819 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: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -642.464157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.464157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.698746 (E_RNA) where: Base-Base interactions energy: -424.581 where: short stacking energy: -171.403 Base-Backbone interact. energy: -1.064 local terms energy: -217.053669 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -581.446686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.446686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208477 (E_RNA) where: Base-Base interactions energy: -378.149 where: short stacking energy: -160.554 Base-Backbone interact. energy: -1.003 local terms energy: -203.056409 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -41.653 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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -570.979956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.979956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992593 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -152.924 Base-Backbone interact. energy: 0.489 local terms energy: -205.707944 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -553.286557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.286557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457830 (E_RNA) where: Base-Base interactions energy: -369.666 where: short stacking energy: -155.628 Base-Backbone interact. energy: 0.386 local terms energy: -185.178133 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -427.323954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.323954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.491590 (E_RNA) where: Base-Base interactions energy: -251.537 where: short stacking energy: -106.063 Base-Backbone interact. energy: 0.451 local terms energy: -176.405079 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -21.617 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: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -393.578329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.578329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.900061 (E_RNA) where: Base-Base interactions energy: -243.753 where: short stacking energy: -106.441 Base-Backbone interact. energy: -0.589 local terms energy: -150.558303 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -799.160079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.160079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.584785 (E_RNA) where: Base-Base interactions energy: -542.317 where: short stacking energy: -250.509 Base-Backbone interact. energy: 0.292 local terms energy: -257.560436 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -76.373 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -776.958825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.958825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.221004 (E_RNA) where: Base-Base interactions energy: -543.593 where: short stacking energy: -202.030 Base-Backbone interact. energy: 1.355 local terms energy: -234.983014 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -744.305470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.305470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.959054 (E_RNA) where: Base-Base interactions energy: -502.543 where: short stacking energy: -218.087 Base-Backbone interact. energy: -0.890 local terms energy: -241.526277 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -66.371 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: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -698.009313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.009313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.198071 (E_RNA) where: Base-Base interactions energy: -466.991 where: short stacking energy: -187.731 Base-Backbone interact. energy: -1.005 local terms energy: -231.201502 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -589.783349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.783349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.750950 (E_RNA) where: Base-Base interactions energy: -384.278 where: short stacking energy: -155.640 Base-Backbone interact. energy: 0.350 local terms energy: -206.823489 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -630.924292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.924292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.295380 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -173.996 Base-Backbone interact. energy: -1.420 local terms energy: -207.848958 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -597.663061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.663061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.786228 (E_RNA) where: Base-Base interactions energy: -406.461 where: short stacking energy: -178.832 Base-Backbone interact. energy: -1.689 local terms energy: -189.636320 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -41.279 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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -573.530813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.530813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.187143 (E_RNA) where: Base-Base interactions energy: -389.919 where: short stacking energy: -129.494 Base-Backbone interact. energy: -1.966 local terms energy: -184.302011 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -404.057263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.057263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.125231 (E_RNA) where: Base-Base interactions energy: -235.816 where: short stacking energy: -113.366 Base-Backbone interact. energy: 3.583 local terms energy: -171.892137 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -24.387 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -362.487607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.487607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.421721 (E_RNA) where: Base-Base interactions energy: -199.711 where: short stacking energy: -107.190 Base-Backbone interact. energy: 1.096 local terms energy: -164.806375 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -21.081 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -794.360155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.360155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.524381 (E_RNA) where: Base-Base interactions energy: -520.817 where: short stacking energy: -241.934 Base-Backbone interact. energy: -0.963 local terms energy: -272.743532 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -78.122 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: 455 Temperature: 0.950000 Total energy: -758.980421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.980421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.432274 (E_RNA) where: Base-Base interactions energy: -505.324 where: short stacking energy: -229.132 Base-Backbone interact. energy: -0.533 local terms energy: -253.575431 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -68.979 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: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -763.750719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.750719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.519281 (E_RNA) where: Base-Base interactions energy: -523.326 where: short stacking energy: -218.388 Base-Backbone interact. energy: -0.285 local terms energy: -240.907830 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -64.222 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -667.423345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.423345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.759136 (E_RNA) where: Base-Base interactions energy: -446.360 where: short stacking energy: -180.441 Base-Backbone interact. energy: -1.078 local terms energy: -220.321590 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -588.272780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.272780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.329728 (E_RNA) where: Base-Base interactions energy: -384.963 where: short stacking energy: -159.697 Base-Backbone interact. energy: -1.503 local terms energy: -201.864115 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -37.170 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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -622.788458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.788458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.203546 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.882 local terms energy: -209.867959 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -634.761744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.761744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.412759 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -172.933 Base-Backbone interact. energy: 0.029 local terms energy: -208.746399 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -575.028771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.028771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.320240 (E_RNA) where: Base-Base interactions energy: -379.714 where: short stacking energy: -165.993 Base-Backbone interact. energy: 0.437 local terms energy: -196.043530 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -37.563 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: 455 Temperature: 1.300000 Total energy: -429.725166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.725166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.352658 (E_RNA) where: Base-Base interactions energy: -245.118 where: short stacking energy: -123.994 Base-Backbone interact. energy: -0.728 local terms energy: -184.506528 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -29.043 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: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -351.215776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.215776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.403923 (E_RNA) where: Base-Base interactions energy: -195.167 where: short stacking energy: -89.627 Base-Backbone interact. energy: 0.437 local terms energy: -156.674012 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -4.900 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -803.001251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.001251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.044396 (E_RNA) where: Base-Base interactions energy: -532.947 where: short stacking energy: -240.619 Base-Backbone interact. energy: 1.328 local terms energy: -271.425606 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -75.269 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -740.919053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.919053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.477615 (E_RNA) where: Base-Base interactions energy: -496.960 where: short stacking energy: -217.800 Base-Backbone interact. energy: -1.040 local terms energy: -243.477814 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -783.993603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.993603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.191602 (E_RNA) where: Base-Base interactions energy: -545.451 where: short stacking energy: -218.371 Base-Backbone interact. energy: 3.763 local terms energy: -242.503110 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -64.213 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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -686.007159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.007159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.374280 (E_RNA) where: Base-Base interactions energy: -456.151 where: short stacking energy: -193.350 Base-Backbone interact. energy: -0.613 local terms energy: -229.609894 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -671.166924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.166924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.682494 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -190.465 Base-Backbone interact. energy: -0.503 local terms energy: -238.193163 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -55.890 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: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -587.576919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.576919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.048245 (E_RNA) where: Base-Base interactions energy: -378.948 where: short stacking energy: -174.655 Base-Backbone interact. energy: -1.314 local terms energy: -207.785792 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -40.772 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: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -574.158198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.780213 (E_RNA) where: Base-Base interactions energy: -380.073 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.675 local terms energy: -194.032365 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -607.324826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.324826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.915240 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -179.521 Base-Backbone interact. energy: -1.414 local terms energy: -198.737750 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -46.087 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: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -427.182537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.182537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.708405 (E_RNA) where: Base-Base interactions energy: -261.626 where: short stacking energy: -111.359 Base-Backbone interact. energy: 0.266 local terms energy: -166.348623 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -21.064 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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -359.878677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.878677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.086170 (E_RNA) where: Base-Base interactions energy: -220.953 where: short stacking energy: -108.966 Base-Backbone interact. energy: -1.083 local terms energy: -138.050660 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -11.950 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: 457 Temperature: 0.900000 Total energy: -778.900132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.900132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.145176 (E_RNA) where: Base-Base interactions energy: -533.719 where: short stacking energy: -235.675 Base-Backbone interact. energy: 0.643 local terms energy: -246.069819 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -68.153 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: 457 Temperature: 0.950000 Total energy: -784.479470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.479470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.585070 (E_RNA) where: Base-Base interactions energy: -539.545 where: short stacking energy: -228.995 Base-Backbone interact. energy: -0.431 local terms energy: -244.609235 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -65.841 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -717.773195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.773195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.870743 (E_RNA) where: Base-Base interactions energy: -476.263 where: short stacking energy: -219.730 Base-Backbone interact. energy: -0.722 local terms energy: -240.886107 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -65.536 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: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -663.776769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.776769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.118515 (E_RNA) where: Base-Base interactions energy: -430.561 where: short stacking energy: -190.554 Base-Backbone interact. energy: 0.566 local terms energy: -235.123544 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -641.314591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.314591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.866255 (E_RNA) where: Base-Base interactions energy: -418.565 where: short stacking energy: -204.990 Base-Backbone interact. energy: -0.424 local terms energy: -222.878056 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -50.976 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -556.859742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.859742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.610500 (E_RNA) where: Base-Base interactions energy: -345.632 where: short stacking energy: -145.927 Base-Backbone interact. energy: -1.115 local terms energy: -210.863650 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -35.903 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: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -509.979439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.979439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.822167 (E_RNA) where: Base-Base interactions energy: -314.790 where: short stacking energy: -134.891 Base-Backbone interact. energy: -2.272 local terms energy: -193.760072 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -569.293077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.293077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.558850 (E_RNA) where: Base-Base interactions energy: -374.572 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.555 local terms energy: -195.431746 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -416.716492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.716492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.498025 (E_RNA) where: Base-Base interactions energy: -240.727 where: short stacking energy: -117.497 Base-Backbone interact. energy: -1.690 local terms energy: -175.081078 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -360.949358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.949358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.155551 (E_RNA) where: Base-Base interactions energy: -213.606 where: short stacking energy: -94.025 Base-Backbone interact. energy: -0.560 local terms energy: -146.990332 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -16.048 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: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -807.107588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.107588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.711936 (E_RNA) where: Base-Base interactions energy: -555.231 where: short stacking energy: -226.918 Base-Backbone interact. energy: -1.378 local terms energy: -251.102433 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -65.511 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -763.217794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.217794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.549130 (E_RNA) where: Base-Base interactions energy: -510.697 where: short stacking energy: -217.301 Base-Backbone interact. energy: -0.566 local terms energy: -252.286077 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -66.823 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -713.751804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.751804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.005267 (E_RNA) where: Base-Base interactions energy: -472.859 where: short stacking energy: -200.737 Base-Backbone interact. energy: -2.823 local terms energy: -238.323647 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -60.809 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: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -666.642232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.642232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.953182 (E_RNA) where: Base-Base interactions energy: -457.408 where: short stacking energy: -190.104 Base-Backbone interact. energy: 2.911 local terms energy: -212.456517 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -50.513 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: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -640.446195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.446195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.990521 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -187.309 Base-Backbone interact. energy: -1.469 local terms energy: -229.098819 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -566.457868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.457868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.717189 (E_RNA) where: Base-Base interactions energy: -377.839 where: short stacking energy: -162.068 Base-Backbone interact. energy: -1.685 local terms energy: -187.193609 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -39.743 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -595.601549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.601549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.730148 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.983 local terms energy: -209.990860 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -521.512427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.512427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.290723 (E_RNA) where: Base-Base interactions energy: -328.819 where: short stacking energy: -158.415 Base-Backbone interact. energy: -1.138 local terms energy: -192.334341 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -36.982 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: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -437.819863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.819863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.747765 (E_RNA) where: Base-Base interactions energy: -260.882 where: short stacking energy: -125.013 Base-Backbone interact. energy: -3.132 local terms energy: -174.734431 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -274.473152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.473152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.694572 (E_RNA) where: Base-Base interactions energy: -156.810 where: short stacking energy: -79.310 Base-Backbone interact. energy: 0.875 local terms energy: -125.759039 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -0.009 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -799.914399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.914399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.552004 (E_RNA) where: Base-Base interactions energy: -549.460 where: short stacking energy: -222.786 Base-Backbone interact. energy: -0.124 local terms energy: -250.968126 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -759.229254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.229254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.442601 (E_RNA) where: Base-Base interactions energy: -510.727 where: short stacking energy: -231.696 Base-Backbone interact. energy: -2.377 local terms energy: -246.338872 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -69.328 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: 459 Temperature: 1.000000 Total energy: -750.327435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.327435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.202489 (E_RNA) where: Base-Base interactions energy: -507.291 where: short stacking energy: -237.673 Base-Backbone interact. energy: -1.354 local terms energy: -242.556704 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -71.170 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -660.155293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.155293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.580607 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -185.734 Base-Backbone interact. energy: -0.320 local terms energy: -226.525050 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -633.274249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.274249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.744533 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -185.680 Base-Backbone interact. energy: -3.627 local terms energy: -208.667989 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -620.428815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.428815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.526044 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.804 local terms energy: -193.243637 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -546.021500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.021500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.651054 (E_RNA) where: Base-Base interactions energy: -366.196 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.415 local terms energy: -180.040052 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -42.372 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: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -451.192060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.192060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.584082 (E_RNA) where: Base-Base interactions energy: -285.205 where: short stacking energy: -108.853 Base-Backbone interact. energy: -0.673 local terms energy: -165.706701 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -13.888 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: 459 Temperature: 1.300000 Total energy: -400.275707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.275707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.560710 (E_RNA) where: Base-Base interactions energy: -249.062 where: short stacking energy: -113.971 Base-Backbone interact. energy: 0.351 local terms energy: -152.849750 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -318.819764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.819764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.655787 (E_RNA) where: Base-Base interactions energy: -177.127 where: short stacking energy: -88.234 Base-Backbone interact. energy: -0.859 local terms energy: -141.669657 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -816.474890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.474890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.688731 (E_RNA) where: Base-Base interactions energy: -554.093 where: short stacking energy: -221.105 Base-Backbone interact. energy: -1.319 local terms energy: -261.276815 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -796.885570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.885570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.418865 (E_RNA) where: Base-Base interactions energy: -539.772 where: short stacking energy: -243.962 Base-Backbone interact. energy: 1.985 local terms energy: -259.631543 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -67.256 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: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -752.043542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.043542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.313713 (E_RNA) where: Base-Base interactions energy: -517.275 where: short stacking energy: -228.764 Base-Backbone interact. energy: -2.030 local terms energy: -233.008597 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -678.046539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.046539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.219944 (E_RNA) where: Base-Base interactions energy: -454.257 where: short stacking energy: -189.047 Base-Backbone interact. energy: -1.362 local terms energy: -222.601226 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -642.514930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.514930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.997621 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -186.063 Base-Backbone interact. energy: 0.208 local terms energy: -227.181474 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -614.921108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.921108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.074193 (E_RNA) where: Base-Base interactions energy: -414.709 where: short stacking energy: -191.146 Base-Backbone interact. energy: -2.951 local terms energy: -197.413802 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -449.969128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.969128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.273980 (E_RNA) where: Base-Base interactions energy: -275.047 where: short stacking energy: -144.543 Base-Backbone interact. energy: 0.259 local terms energy: -175.486003 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -509.054921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.054921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.170336 (E_RNA) where: Base-Base interactions energy: -336.926 where: short stacking energy: -158.949 Base-Backbone interact. energy: -2.068 local terms energy: -170.176191 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -29.089 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: 460 Temperature: 1.300000 Total energy: -435.863298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.863298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.247565 (E_RNA) where: Base-Base interactions energy: -261.344 where: short stacking energy: -133.230 Base-Backbone interact. energy: 0.053 local terms energy: -175.956347 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -311.006461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.006461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.954815 (E_RNA) where: Base-Base interactions energy: -148.589 where: short stacking energy: -78.857 Base-Backbone interact. energy: -0.486 local terms energy: -163.880038 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -805.471698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.471698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.762640 (E_RNA) where: Base-Base interactions energy: -562.886 where: short stacking energy: -235.138 Base-Backbone interact. energy: -1.799 local terms energy: -241.077506 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -58.192 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -785.487952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.487952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.925831 (E_RNA) where: Base-Base interactions energy: -528.186 where: short stacking energy: -237.274 Base-Backbone interact. energy: 1.906 local terms energy: -259.645337 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -726.503583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.503583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.999369 (E_RNA) where: Base-Base interactions energy: -479.478 where: short stacking energy: -223.387 Base-Backbone interact. energy: 0.381 local terms energy: -247.902154 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -670.080645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.080645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.303176 (E_RNA) where: Base-Base interactions energy: -462.175 where: short stacking energy: -188.108 Base-Backbone interact. energy: -0.468 local terms energy: -207.659988 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -50.722 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -625.858329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.858329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.901198 (E_RNA) where: Base-Base interactions energy: -405.913 where: short stacking energy: -176.241 Base-Backbone interact. energy: -0.109 local terms energy: -219.879518 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -49.370 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: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -633.109552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.109552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.236239 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -177.749 Base-Backbone interact. energy: -1.138 local terms energy: -209.957833 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -455.905423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.905423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.069248 (E_RNA) where: Base-Base interactions energy: -266.373 where: short stacking energy: -131.816 Base-Backbone interact. energy: 0.057 local terms energy: -189.752835 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -26.706 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: 461 Temperature: 1.250000 Total energy: -501.034363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.034363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.567260 (E_RNA) where: Base-Base interactions energy: -323.173 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.623 local terms energy: -177.771091 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -26.353 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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -423.222828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.222828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.450287 (E_RNA) where: Base-Base interactions energy: -249.577 where: short stacking energy: -100.917 Base-Backbone interact. energy: -1.576 local terms energy: -172.296941 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -333.581923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.581923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.486821 (E_RNA) where: Base-Base interactions energy: -186.924 where: short stacking energy: -90.395 Base-Backbone interact. energy: -0.545 local terms energy: -147.017885 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -799.932938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.932938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.233559 (E_RNA) where: Base-Base interactions energy: -550.137 where: short stacking energy: -234.466 Base-Backbone interact. energy: 0.796 local terms energy: -250.892597 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -60.873 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: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -771.182207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.182207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.154964 (E_RNA) where: Base-Base interactions energy: -502.236 where: short stacking energy: -233.496 Base-Backbone interact. energy: -1.185 local terms energy: -268.733506 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -74.525 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -724.277131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.277131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.460748 (E_RNA) where: Base-Base interactions energy: -493.180 where: short stacking energy: -228.797 Base-Backbone interact. energy: -0.573 local terms energy: -230.706954 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -687.232129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.232129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.367500 (E_RNA) where: Base-Base interactions energy: -454.560 where: short stacking energy: -202.756 Base-Backbone interact. energy: -1.118 local terms energy: -232.689595 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -630.060316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.060316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.406447 (E_RNA) where: Base-Base interactions energy: -426.501 where: short stacking energy: -176.019 Base-Backbone interact. energy: -1.767 local terms energy: -202.139269 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -45.403 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: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -589.871370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.466452 (E_RNA) where: Base-Base interactions energy: -381.728 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.762 local terms energy: -207.976121 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -45.804 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: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -474.388624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.388624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.108855 (E_RNA) where: Base-Base interactions energy: -290.284 where: short stacking energy: -130.048 Base-Backbone interact. energy: -2.477 local terms energy: -182.348577 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -499.586304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.586304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.760142 (E_RNA) where: Base-Base interactions energy: -328.247 where: short stacking energy: -127.547 Base-Backbone interact. energy: -0.346 local terms energy: -171.167696 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -346.070325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.070325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.230345 (E_RNA) where: Base-Base interactions energy: -185.505 where: short stacking energy: -99.216 Base-Backbone interact. energy: 1.302 local terms energy: -163.027510 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -391.556974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.556974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.537456 (E_RNA) where: Base-Base interactions energy: -246.873 where: short stacking energy: -106.023 Base-Backbone interact. energy: 0.613 local terms energy: -146.277235 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -797.425660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.425660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.630354 (E_RNA) where: Base-Base interactions energy: -557.553 where: short stacking energy: -229.915 Base-Backbone interact. energy: -0.352 local terms energy: -239.724791 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -60.818 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -770.867983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.867983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.252331 (E_RNA) where: Base-Base interactions energy: -519.816 where: short stacking energy: -228.765 Base-Backbone interact. energy: -1.600 local terms energy: -249.836377 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -752.046495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.046495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.419149 (E_RNA) where: Base-Base interactions energy: -502.705 where: short stacking energy: -225.238 Base-Backbone interact. energy: -1.831 local terms energy: -247.882705 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -71.500 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -674.984079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.984079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.220028 (E_RNA) where: Base-Base interactions energy: -452.088 where: short stacking energy: -183.275 Base-Backbone interact. energy: -1.324 local terms energy: -221.807728 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -621.937475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.937475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.749033 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.999 local terms energy: -206.477708 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -571.921080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.921080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350763 (E_RNA) where: Base-Base interactions energy: -387.997 where: short stacking energy: -165.762 Base-Backbone interact. energy: 0.506 local terms energy: -184.859863 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -31.433 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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -475.935318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.935318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.332000 (E_RNA) where: Base-Base interactions energy: -265.256 where: short stacking energy: -124.281 Base-Backbone interact. energy: -0.083 local terms energy: -211.992807 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -496.266641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.266641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.419306 (E_RNA) where: Base-Base interactions energy: -321.027 where: short stacking energy: -131.656 Base-Backbone interact. energy: 1.574 local terms energy: -177.966720 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -23.456 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -361.151542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.151542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.083990 (E_RNA) where: Base-Base interactions energy: -206.524 where: short stacking energy: -103.543 Base-Backbone interact. energy: -3.264 local terms energy: -152.296595 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -10.688 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -413.477711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.477711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.680119 (E_RNA) where: Base-Base interactions energy: -248.193 where: short stacking energy: -122.444 Base-Backbone interact. energy: -0.861 local terms energy: -165.625726 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -799.261907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.261907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.297079 (E_RNA) where: Base-Base interactions energy: -531.932 where: short stacking energy: -258.080 Base-Backbone interact. energy: -0.933 local terms energy: -267.432712 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -61.128 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -75.604 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -776.306923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.306923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.788789 (E_RNA) where: Base-Base interactions energy: -543.374 where: short stacking energy: -214.126 Base-Backbone interact. energy: -3.029 local terms energy: -230.385271 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -719.707021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.707021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.241425 (E_RNA) where: Base-Base interactions energy: -476.441 where: short stacking energy: -198.196 Base-Backbone interact. energy: -1.351 local terms energy: -242.448901 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -63.074 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -716.369477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.369477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.031249 (E_RNA) where: Base-Base interactions energy: -462.134 where: short stacking energy: -212.431 Base-Backbone interact. energy: 0.022 local terms energy: -254.919354 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -68.876 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -650.624065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.624065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.701513 (E_RNA) where: Base-Base interactions energy: -441.462 where: short stacking energy: -185.238 Base-Backbone interact. energy: 3.057 local terms energy: -212.296174 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -44.290 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: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -609.641478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.641478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.149844 (E_RNA) where: Base-Base interactions energy: -394.382 where: short stacking energy: -173.515 Base-Backbone interact. energy: -1.313 local terms energy: -214.454156 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -527.152083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.152083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.298096 (E_RNA) where: Base-Base interactions energy: -346.108 where: short stacking energy: -138.527 Base-Backbone interact. energy: 1.310 local terms energy: -183.500087 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -20.141 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -443.507335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.507335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.123693 (E_RNA) where: Base-Base interactions energy: -266.711 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.632 local terms energy: -176.779927 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -31.712 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: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -417.183613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.183613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.670287 (E_RNA) where: Base-Base interactions energy: -251.265 where: short stacking energy: -113.000 Base-Backbone interact. energy: -0.784 local terms energy: -165.621462 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -362.664128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.664128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.483496 (E_RNA) where: Base-Base interactions energy: -191.941 where: short stacking energy: -84.874 Base-Backbone interact. energy: -0.544 local terms energy: -170.998359 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -789.783851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.783851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.846531 (E_RNA) where: Base-Base interactions energy: -524.339 where: short stacking energy: -240.275 Base-Backbone interact. energy: -0.431 local terms energy: -265.076382 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -73.415 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: 465 Temperature: 0.950000 Total energy: -785.068981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.068981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.597493 (E_RNA) where: Base-Base interactions energy: -548.490 where: short stacking energy: -215.108 Base-Backbone interact. energy: -1.364 local terms energy: -235.743119 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -55.858 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: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -713.236436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.236436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.987610 (E_RNA) where: Base-Base interactions energy: -470.059 where: short stacking energy: -206.017 Base-Backbone interact. energy: -2.298 local terms energy: -243.631539 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -60.702 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -722.973564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.973564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.987840 (E_RNA) where: Base-Base interactions energy: -474.476 where: short stacking energy: -219.508 Base-Backbone interact. energy: -0.503 local terms energy: -248.008887 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -65.173 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: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -671.391767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.391767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.448964 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -190.262 Base-Backbone interact. energy: 0.535 local terms energy: -230.351026 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -588.151315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.151315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525936 (E_RNA) where: Base-Base interactions energy: -388.161 where: short stacking energy: -172.736 Base-Backbone interact. energy: -1.521 local terms energy: -198.843938 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -41.086 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: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -550.837897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.837897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.673553 (E_RNA) where: Base-Base interactions energy: -344.030 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.779 local terms energy: -206.864793 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -447.896763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.896763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.264580 (E_RNA) where: Base-Base interactions energy: -266.962 where: short stacking energy: -108.905 Base-Backbone interact. energy: -0.656 local terms energy: -180.646597 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -414.658743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.658743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.927441 (E_RNA) where: Base-Base interactions energy: -252.954 where: short stacking energy: -123.578 Base-Backbone interact. energy: -0.870 local terms energy: -161.103458 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -19.614 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: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -340.237442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.237442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.992249 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -98.922 Base-Backbone interact. energy: 0.274 local terms energy: -158.183016 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -802.442207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.442207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.540423 (E_RNA) where: Base-Base interactions energy: -540.040 where: short stacking energy: -223.783 Base-Backbone interact. energy: -1.802 local terms energy: -260.697561 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -61.072 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -775.192867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.192867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.420922 (E_RNA) where: Base-Base interactions energy: -514.457 where: short stacking energy: -226.782 Base-Backbone interact. energy: -1.659 local terms energy: -259.304124 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -70.118 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -737.097607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.097607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.544474 (E_RNA) where: Base-Base interactions energy: -479.046 where: short stacking energy: -214.143 Base-Backbone interact. energy: -0.822 local terms energy: -258.676287 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -70.327 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -659.692996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.692996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.404359 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -185.943 Base-Backbone interact. energy: -1.668 local terms energy: -222.308109 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -650.832200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.832200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.197870 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -177.832 Base-Backbone interact. energy: -1.270 local terms energy: -218.998625 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -48.931 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: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -583.771799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.771799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.438850 (E_RNA) where: Base-Base interactions energy: -386.977 where: short stacking energy: -173.362 Base-Backbone interact. energy: 0.974 local terms energy: -198.435988 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -40.601 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: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -521.007221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.007221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.693872 (E_RNA) where: Base-Base interactions energy: -324.008 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.129 local terms energy: -197.557058 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -29.609 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: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -455.303880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.303880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.658219 (E_RNA) where: Base-Base interactions energy: -281.161 where: short stacking energy: -133.243 Base-Backbone interact. energy: 2.376 local terms energy: -176.873933 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -27.057 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: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -424.793832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.793832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.962378 (E_RNA) where: Base-Base interactions energy: -262.210 where: short stacking energy: -125.873 Base-Backbone interact. energy: -0.660 local terms energy: -162.091859 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -26.708 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -319.062811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.062811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.035900 (E_RNA) where: Base-Base interactions energy: -179.337 where: short stacking energy: -80.062 Base-Backbone interact. energy: -0.951 local terms energy: -139.747287 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -810.927893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.927893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.983620 (E_RNA) where: Base-Base interactions energy: -554.722 where: short stacking energy: -229.290 Base-Backbone interact. energy: 0.207 local terms energy: -256.468703 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -61.533 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -753.200119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.200119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.701263 (E_RNA) where: Base-Base interactions energy: -505.056 where: short stacking energy: -219.276 Base-Backbone interact. energy: -2.600 local terms energy: -246.044873 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -64.236 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -749.804591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.804591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.274725 (E_RNA) where: Base-Base interactions energy: -511.361 where: short stacking energy: -209.269 Base-Backbone interact. energy: -0.732 local terms energy: -238.181605 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -689.650790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.650790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.995483 (E_RNA) where: Base-Base interactions energy: -448.442 where: short stacking energy: -195.476 Base-Backbone interact. energy: -1.275 local terms energy: -240.277905 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -651.674331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.674331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.243038 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -180.767 Base-Backbone interact. energy: -1.110 local terms energy: -224.078491 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -549.872081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.872081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.440040 (E_RNA) where: Base-Base interactions energy: -356.472 where: short stacking energy: -154.650 Base-Backbone interact. energy: -1.897 local terms energy: -192.070836 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -516.707808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.707808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888759 (E_RNA) where: Base-Base interactions energy: -322.209 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.528 local terms energy: -194.151681 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -32.717 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: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -473.584688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.584688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.033884 (E_RNA) where: Base-Base interactions energy: -288.440 where: short stacking energy: -133.494 Base-Backbone interact. energy: -0.438 local terms energy: -185.155688 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -36.925 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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -468.850836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.088413 (E_RNA) where: Base-Base interactions energy: -290.128 where: short stacking energy: -104.520 Base-Backbone interact. energy: -2.092 local terms energy: -176.867745 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -18.942 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: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -326.285692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.285692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.979994 (E_RNA) where: Base-Base interactions energy: -190.801 where: short stacking energy: -86.488 Base-Backbone interact. energy: -2.452 local terms energy: -138.727479 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -813.987475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.987475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.257689 (E_RNA) where: Base-Base interactions energy: -545.543 where: short stacking energy: -230.196 Base-Backbone interact. energy: 2.068 local terms energy: -270.782356 where: bonds (distance) C4'-P energy: -57.693 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -761.026260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.026260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.099942 (E_RNA) where: Base-Base interactions energy: -500.122 where: short stacking energy: -230.502 Base-Backbone interact. energy: -1.331 local terms energy: -259.646783 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -72.358 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -748.720559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.720559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.874068 (E_RNA) where: Base-Base interactions energy: -498.391 where: short stacking energy: -240.093 Base-Backbone interact. energy: 0.185 local terms energy: -250.668217 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -69.433 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: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -669.345710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.345710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.431843 (E_RNA) where: Base-Base interactions energy: -447.393 where: short stacking energy: -206.257 Base-Backbone interact. energy: 0.666 local terms energy: -222.704759 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -53.398 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: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -666.145999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.145999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.866994 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -189.419 Base-Backbone interact. energy: 0.013 local terms energy: -230.638552 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -567.369584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.369584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124441 (E_RNA) where: Base-Base interactions energy: -358.490 where: short stacking energy: -151.537 Base-Backbone interact. energy: 0.480 local terms energy: -210.114866 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -527.471281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.471281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.750587 (E_RNA) where: Base-Base interactions energy: -336.743 where: short stacking energy: -150.638 Base-Backbone interact. energy: 0.900 local terms energy: -191.907509 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -31.906 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: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -443.798440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.798440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.162711 (E_RNA) where: Base-Base interactions energy: -269.114 where: short stacking energy: -118.541 Base-Backbone interact. energy: -0.185 local terms energy: -174.863187 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -30.009 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: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -463.828013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.828013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.144001 (E_RNA) where: Base-Base interactions energy: -281.280 where: short stacking energy: -118.514 Base-Backbone interact. energy: -1.061 local terms energy: -182.803359 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 1.316 (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: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -341.106719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.106719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.492170 (E_RNA) where: Base-Base interactions energy: -191.772 where: short stacking energy: -93.771 Base-Backbone interact. energy: -0.867 local terms energy: -148.853250 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -9.904 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: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -821.946886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.946886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.652953 (E_RNA) where: Base-Base interactions energy: -581.432 where: short stacking energy: -234.046 Base-Backbone interact. energy: -0.374 local terms energy: -240.847199 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -58.854 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: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -749.542055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.542055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.719077 (E_RNA) where: Base-Base interactions energy: -491.713 where: short stacking energy: -224.825 Base-Backbone interact. energy: 3.227 local terms energy: -261.233610 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -66.659 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: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -734.956714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.956714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.473617 (E_RNA) where: Base-Base interactions energy: -494.225 where: short stacking energy: -217.873 Base-Backbone interact. energy: 0.383 local terms energy: -241.631336 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -59.566 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -674.979880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.979880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.600283 (E_RNA) where: Base-Base interactions energy: -431.301 where: short stacking energy: -185.684 Base-Backbone interact. energy: -1.808 local terms energy: -242.491266 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -629.541629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.541629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.105437 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -164.147 Base-Backbone interact. energy: -1.839 local terms energy: -208.626872 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -568.958899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.958899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020632 (E_RNA) where: Base-Base interactions energy: -364.914 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.866 local terms energy: -203.240205 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -34.302 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: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -504.690807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.690807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.202152 (E_RNA) where: Base-Base interactions energy: -311.078 where: short stacking energy: -126.551 Base-Backbone interact. energy: -0.518 local terms energy: -193.605465 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -24.605 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: 469 Temperature: 1.250000 Total energy: -455.624877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.624877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.799536 (E_RNA) where: Base-Base interactions energy: -279.293 where: short stacking energy: -128.353 Base-Backbone interact. energy: -0.338 local terms energy: -176.168369 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -21.655 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: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -470.142036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.142036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.861706 (E_RNA) where: Base-Base interactions energy: -288.702 where: short stacking energy: -119.320 Base-Backbone interact. energy: -0.693 local terms energy: -181.466205 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -30.553 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: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -353.160089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.160089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.720974 (E_RNA) where: Base-Base interactions energy: -205.721 where: short stacking energy: -82.445 Base-Backbone interact. energy: 0.335 local terms energy: -148.335000 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -6.067 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: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -818.889866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.889866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.251917 (E_RNA) where: Base-Base interactions energy: -560.076 where: short stacking energy: -228.082 Base-Backbone interact. energy: -0.770 local terms energy: -258.406425 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -762.102587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.102587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.112474 (E_RNA) where: Base-Base interactions energy: -522.157 where: short stacking energy: -230.535 Base-Backbone interact. energy: -3.348 local terms energy: -236.607148 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -69.057 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -751.554098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.554098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.992703 (E_RNA) where: Base-Base interactions energy: -513.104 where: short stacking energy: -218.071 Base-Backbone interact. energy: -1.001 local terms energy: -237.888607 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -61.380 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: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -676.561710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.561710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.201109 (E_RNA) where: Base-Base interactions energy: -443.689 where: short stacking energy: -213.131 Base-Backbone interact. energy: -0.669 local terms energy: -232.842402 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -600.518644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.518644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.393463 (E_RNA) where: Base-Base interactions energy: -411.863 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.583 local terms energy: -195.947502 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -588.050398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.050398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752240 (E_RNA) where: Base-Base interactions energy: -398.988 where: short stacking energy: -172.196 Base-Backbone interact. energy: -1.586 local terms energy: -188.178239 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -42.858 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: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -513.869523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.869523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.659663 (E_RNA) where: Base-Base interactions energy: -330.178 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.259 local terms energy: -184.222216 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -15.270 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: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -458.354508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.354508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.709879 (E_RNA) where: Base-Base interactions energy: -276.679 where: short stacking energy: -115.167 Base-Backbone interact. energy: -2.024 local terms energy: -180.007282 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -34.310 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: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -359.691409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.691409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.140821 (E_RNA) where: Base-Base interactions energy: -205.565 where: short stacking energy: -104.527 Base-Backbone interact. energy: 1.979 local terms energy: -156.555072 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -20.957 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -441.022453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.022453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.864703 (E_RNA) where: Base-Base interactions energy: -271.760 where: short stacking energy: -111.167 Base-Backbone interact. energy: -2.609 local terms energy: -168.495602 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -816.873011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.873011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.908087 (E_RNA) where: Base-Base interactions energy: -565.246 where: short stacking energy: -233.634 Base-Backbone interact. energy: -1.455 local terms energy: -250.207425 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -64.579 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: 471 Temperature: 0.950000 Total energy: -775.773066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.773066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.886742 (E_RNA) where: Base-Base interactions energy: -514.561 where: short stacking energy: -220.933 Base-Backbone interact. energy: 0.662 local terms energy: -261.987644 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -75.227 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -762.491212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.491212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.903298 (E_RNA) where: Base-Base interactions energy: -509.619 where: short stacking energy: -228.131 Base-Backbone interact. energy: -1.457 local terms energy: -251.827279 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -72.718 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: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -668.768025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.768025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.726487 (E_RNA) where: Base-Base interactions energy: -450.029 where: short stacking energy: -195.468 Base-Backbone interact. energy: 0.021 local terms energy: -221.718806 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: 2.958 (S_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: 471 Temperature: 1.100000 Total energy: -634.488704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.488704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.791806 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -177.136 Base-Backbone interact. energy: -1.730 local terms energy: -212.846018 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -50.985 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: 471 Temperature: 1.150000 Total energy: -585.529471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.529471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114060 (E_RNA) where: Base-Base interactions energy: -399.469 where: short stacking energy: -168.804 Base-Backbone interact. energy: 1.443 local terms energy: -188.088904 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -521.883688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.883688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.542328 (E_RNA) where: Base-Base interactions energy: -333.833 where: short stacking energy: -139.819 Base-Backbone interact. energy: -1.008 local terms energy: -187.702057 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -392.556756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.556756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.956021 (E_RNA) where: Base-Base interactions energy: -224.953 where: short stacking energy: -111.681 Base-Backbone interact. energy: 1.284 local terms energy: -169.287304 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -26.657 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: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -445.229540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.229540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.291298 (E_RNA) where: Base-Base interactions energy: -270.239 where: short stacking energy: -126.394 Base-Backbone interact. energy: -1.488 local terms energy: -173.565095 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -33.093 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: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -445.342711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.342711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.464280 (E_RNA) where: Base-Base interactions energy: -284.132 where: short stacking energy: -103.911 Base-Backbone interact. energy: 1.180 local terms energy: -162.511939 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -25.015 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: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -783.684801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.684801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.802596 (E_RNA) where: Base-Base interactions energy: -529.954 where: short stacking energy: -232.175 Base-Backbone interact. energy: 2.967 local terms energy: -257.815537 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -65.343 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -798.154379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.154379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.753613 (E_RNA) where: Base-Base interactions energy: -558.599 where: short stacking energy: -239.927 Base-Backbone interact. energy: -2.210 local terms energy: -237.944487 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -70.295 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -742.364561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.364561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.646172 (E_RNA) where: Base-Base interactions energy: -490.280 where: short stacking energy: -210.936 Base-Backbone interact. energy: -1.646 local terms energy: -250.719881 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -61.581 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: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -668.601772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.601772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.226267 (E_RNA) where: Base-Base interactions energy: -454.041 where: short stacking energy: -189.453 Base-Backbone interact. energy: -0.799 local terms energy: -216.385772 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -642.473681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.473681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.088001 (E_RNA) where: Base-Base interactions energy: -417.053 where: short stacking energy: -159.891 Base-Backbone interact. energy: -1.068 local terms energy: -224.967313 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -582.990345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.990345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.234968 (E_RNA) where: Base-Base interactions energy: -381.437 where: short stacking energy: -140.375 Base-Backbone interact. energy: -0.092 local terms energy: -201.705965 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -517.274325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.274325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.556795 (E_RNA) where: Base-Base interactions energy: -331.736 where: short stacking energy: -139.628 Base-Backbone interact. energy: -0.698 local terms energy: -186.122967 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -429.174933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.174933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.466457 (E_RNA) where: Base-Base interactions energy: -249.539 where: short stacking energy: -123.680 Base-Backbone interact. energy: 0.737 local terms energy: -180.664554 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -23.045 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: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -428.600488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.600488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.257164 (E_RNA) where: Base-Base interactions energy: -271.742 where: short stacking energy: -121.126 Base-Backbone interact. energy: 0.579 local terms energy: -159.094921 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -368.255206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.255206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.091903 (E_RNA) where: Base-Base interactions energy: -216.125 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.432 local terms energy: -167.534412 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 15.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -805.988009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.988009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.047794 (E_RNA) where: Base-Base interactions energy: -555.000 where: short stacking energy: -241.005 Base-Backbone interact. energy: 1.022 local terms energy: -252.069865 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -43.387 tors. eta vs tors. theta energy: -71.196 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: 473 Temperature: 0.950000 Total energy: -793.557258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.557258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.143310 (E_RNA) where: Base-Base interactions energy: -554.137 where: short stacking energy: -216.250 Base-Backbone interact. energy: -2.043 local terms energy: -237.962931 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -55.512 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -738.170396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.170396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.330824 (E_RNA) where: Base-Base interactions energy: -505.312 where: short stacking energy: -206.698 Base-Backbone interact. energy: 0.253 local terms energy: -233.272101 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -59.191 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: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -647.945126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.945126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.143363 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -174.170 Base-Backbone interact. energy: -1.319 local terms energy: -226.232693 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -659.096832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.096832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.121560 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -187.690 Base-Backbone interact. energy: 0.991 local terms energy: -217.153338 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -47.935 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: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -595.466503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.466503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630325 (E_RNA) where: Base-Base interactions energy: -393.787 where: short stacking energy: -161.594 Base-Backbone interact. energy: -1.253 local terms energy: -200.590587 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -34.039 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: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -514.634095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.634095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.928138 (E_RNA) where: Base-Base interactions energy: -324.093 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.547 local terms energy: -190.288636 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -28.927 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: 473 Temperature: 1.250000 Total energy: -468.477546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.477546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.283268 (E_RNA) where: Base-Base interactions energy: -292.202 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.021 local terms energy: -177.059929 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -33.134 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: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -398.313307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.313307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.786283 (E_RNA) where: Base-Base interactions energy: -235.962 where: short stacking energy: -108.525 Base-Backbone interact. energy: -2.242 local terms energy: -160.582271 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -25.569 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: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -403.290918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.290918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.310745 (E_RNA) where: Base-Base interactions energy: -241.247 where: short stacking energy: -109.509 Base-Backbone interact. energy: 0.670 local terms energy: -163.733456 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -27.342 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: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -807.472313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.472313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.006858 (E_RNA) where: Base-Base interactions energy: -527.504 where: short stacking energy: -243.725 Base-Backbone interact. energy: -0.291 local terms energy: -280.212572 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -81.071 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -790.001165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.001165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.175278 (E_RNA) where: Base-Base interactions energy: -556.660 where: short stacking energy: -219.212 Base-Backbone interact. energy: 1.154 local terms energy: -234.669134 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -56.211 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -739.089744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.089744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.487663 (E_RNA) where: Base-Base interactions energy: -504.208 where: short stacking energy: -226.084 Base-Backbone interact. energy: -0.793 local terms energy: -234.486564 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -689.637785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.637785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.764410 (E_RNA) where: Base-Base interactions energy: -453.960 where: short stacking energy: -197.204 Base-Backbone interact. energy: 1.111 local terms energy: -236.915313 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -54.257 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: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -650.130735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.130735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.632414 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -178.625 Base-Backbone interact. energy: -0.239 local terms energy: -219.215249 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -48.731 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: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -583.311364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.311364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477628 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.998 local terms energy: -203.223157 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -41.518 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: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -525.531631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.531631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.487254 (E_RNA) where: Base-Base interactions energy: -355.017 where: short stacking energy: -144.558 Base-Backbone interact. energy: -2.476 local terms energy: -168.994320 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -456.695353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.695353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.149186 (E_RNA) where: Base-Base interactions energy: -283.357 where: short stacking energy: -124.717 Base-Backbone interact. energy: -1.058 local terms energy: -172.733923 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -24.517 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: 474 Temperature: 1.300000 Total energy: -443.840107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.840107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.109904 (E_RNA) where: Base-Base interactions energy: -281.634 where: short stacking energy: -125.695 Base-Backbone interact. energy: 0.028 local terms energy: -163.504257 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -367.166412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.166412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.233474 (E_RNA) where: Base-Base interactions energy: -219.717 where: short stacking energy: -116.968 Base-Backbone interact. energy: -0.167 local terms energy: -148.349510 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -793.883308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.883308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.536501 (E_RNA) where: Base-Base interactions energy: -527.263 where: short stacking energy: -241.050 Base-Backbone interact. energy: -0.709 local terms energy: -266.563968 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -71.255 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -797.313167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.313167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.522422 (E_RNA) where: Base-Base interactions energy: -544.819 where: short stacking energy: -224.092 Base-Backbone interact. energy: 0.034 local terms energy: -253.737871 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -737.529924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.529924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.610943 (E_RNA) where: Base-Base interactions energy: -503.443 where: short stacking energy: -204.286 Base-Backbone interact. energy: -1.227 local terms energy: -232.940824 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -54.244 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: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -670.155435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.155435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.209565 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -184.099 Base-Backbone interact. energy: -0.366 local terms energy: -234.097920 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -636.220940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.220940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.524336 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -190.745 Base-Backbone interact. energy: 0.808 local terms energy: -203.495169 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -46.756 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: 475 Temperature: 1.150000 Total energy: -585.511395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.511395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.651281 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -175.939 Base-Backbone interact. energy: 1.509 local terms energy: -199.923505 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -517.760361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.760361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.223889 (E_RNA) where: Base-Base interactions energy: -322.260 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.141 local terms energy: -195.822130 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -467.838132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.838132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.957552 (E_RNA) where: Base-Base interactions energy: -289.872 where: short stacking energy: -127.762 Base-Backbone interact. energy: -0.636 local terms energy: -177.449340 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -27.167 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -440.104152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.104152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.888225 (E_RNA) where: Base-Base interactions energy: -263.685 where: short stacking energy: -134.313 Base-Backbone interact. energy: 0.177 local terms energy: -178.381096 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -344.004142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.004142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.440321 (E_RNA) where: Base-Base interactions energy: -196.319 where: short stacking energy: -105.605 Base-Backbone interact. energy: 2.546 local terms energy: -150.667876 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -14.371 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: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -806.425211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.425211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.102725 (E_RNA) where: Base-Base interactions energy: -543.853 where: short stacking energy: -236.615 Base-Backbone interact. energy: -0.637 local terms energy: -262.613132 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -65.021 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: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -778.942478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.942478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.003126 (E_RNA) where: Base-Base interactions energy: -524.669 where: short stacking energy: -234.850 Base-Backbone interact. energy: -1.620 local terms energy: -252.714743 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -74.933 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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -749.443437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.443437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.592407 (E_RNA) where: Base-Base interactions energy: -517.489 where: short stacking energy: -224.419 Base-Backbone interact. energy: -1.851 local terms energy: -230.253097 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -65.144 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: 476 Temperature: 1.050000 Total energy: -638.707788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.707788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.790323 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -183.931 Base-Backbone interact. energy: -1.614 local terms energy: -202.319789 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -45.210 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: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -646.151490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.151490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.391608 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -172.426 Base-Backbone interact. energy: 8.368 local terms energy: -227.568237 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -608.385945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.385945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.270338 (E_RNA) where: Base-Base interactions energy: -399.124 where: short stacking energy: -171.931 Base-Backbone interact. energy: 3.038 local terms energy: -213.184720 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -493.077819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.077819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.560342 (E_RNA) where: Base-Base interactions energy: -306.718 where: short stacking energy: -126.870 Base-Backbone interact. energy: 0.013 local terms energy: -186.855950 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -464.737087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.737087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.055571 (E_RNA) where: Base-Base interactions energy: -295.072 where: short stacking energy: -118.470 Base-Backbone interact. energy: -0.486 local terms energy: -169.497355 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -25.244 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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -463.512805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.512805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.433027 (E_RNA) where: Base-Base interactions energy: -271.115 where: short stacking energy: -132.190 Base-Backbone interact. energy: -1.364 local terms energy: -191.954223 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -316.316093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.316093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.768835 (E_RNA) where: Base-Base interactions energy: -150.453 where: short stacking energy: -81.101 Base-Backbone interact. energy: 1.433 local terms energy: -176.749158 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -802.906716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.906716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.130988 (E_RNA) where: Base-Base interactions energy: -546.350 where: short stacking energy: -227.297 Base-Backbone interact. energy: -0.928 local terms energy: -256.852907 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -65.978 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -802.131608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.131608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.388426 (E_RNA) where: Base-Base interactions energy: -561.018 where: short stacking energy: -225.760 Base-Backbone interact. energy: -1.476 local terms energy: -239.894292 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -61.659 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: 477 Temperature: 1.000000 Total energy: -761.989525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.989525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.587489 (E_RNA) where: Base-Base interactions energy: -526.082 where: short stacking energy: -224.756 Base-Backbone interact. energy: -1.676 local terms energy: -234.829915 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -69.800 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -681.134571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.134571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.338152 (E_RNA) where: Base-Base interactions energy: -454.908 where: short stacking energy: -198.227 Base-Backbone interact. energy: 0.301 local terms energy: -226.732072 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -51.586 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: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -644.012639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.012639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.311858 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -186.266 Base-Backbone interact. energy: -1.629 local terms energy: -219.673376 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -47.077 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: 477 Temperature: 1.150000 Total energy: -582.729853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.729853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.931041 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -169.126 Base-Backbone interact. energy: 2.624 local terms energy: -192.706779 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -46.157 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: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -493.326423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.326423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.854574 (E_RNA) where: Base-Base interactions energy: -311.759 where: short stacking energy: -137.497 Base-Backbone interact. energy: 2.742 local terms energy: -184.837042 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -476.733076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.733076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.030749 (E_RNA) where: Base-Base interactions energy: -297.190 where: short stacking energy: -134.437 Base-Backbone interact. energy: 0.188 local terms energy: -180.028025 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -23.525 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: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -475.522981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.910415 (E_RNA) where: Base-Base interactions energy: -291.916 where: short stacking energy: -129.318 Base-Backbone interact. energy: 0.021 local terms energy: -184.015215 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -28.234 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: 477 Temperature: 1.350000 Total energy: -315.283463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.283463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.716286 (E_RNA) where: Base-Base interactions energy: -163.957 where: short stacking energy: -88.210 Base-Backbone interact. energy: 4.283 local terms energy: -161.041406 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 5.433 (S_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: 478 Temperature: 0.900000 Total energy: -810.661082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.661082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.736559 (E_RNA) where: Base-Base interactions energy: -549.443 where: short stacking energy: -220.996 Base-Backbone interact. energy: -1.667 local terms energy: -259.626503 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -67.727 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -765.066637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.066637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.946895 (E_RNA) where: Base-Base interactions energy: -517.018 where: short stacking energy: -206.147 Base-Backbone interact. energy: -1.137 local terms energy: -247.791285 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -746.938310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.938310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.231015 (E_RNA) where: Base-Base interactions energy: -489.440 where: short stacking energy: -221.511 Base-Backbone interact. energy: 0.053 local terms energy: -257.843875 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -73.225 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: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -679.198482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.198482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.669027 (E_RNA) where: Base-Base interactions energy: -453.992 where: short stacking energy: -166.876 Base-Backbone interact. energy: -2.301 local terms energy: -223.376494 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -633.183880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.183880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.468669 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.819 local terms energy: -222.878613 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -590.149856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.149856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733469 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -178.689 Base-Backbone interact. energy: -0.785 local terms energy: -199.546345 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -45.422 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: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -514.214375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.214375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.397718 (E_RNA) where: Base-Base interactions energy: -335.192 where: short stacking energy: -146.783 Base-Backbone interact. energy: 8.228 local terms energy: -188.433609 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -471.055758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.055758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.257982 (E_RNA) where: Base-Base interactions energy: -304.068 where: short stacking energy: -119.772 Base-Backbone interact. energy: -0.647 local terms energy: -166.542845 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -27.292 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: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -445.981093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.981093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.374274 (E_RNA) where: Base-Base interactions energy: -275.016 where: short stacking energy: -126.078 Base-Backbone interact. energy: 2.546 local terms energy: -173.904730 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -32.858 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -356.385102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.385102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.137133 (E_RNA) where: Base-Base interactions energy: -206.844 where: short stacking energy: -90.484 Base-Backbone interact. energy: -0.912 local terms energy: -149.380687 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -807.781679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.781679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.018701 (E_RNA) where: Base-Base interactions energy: -543.525 where: short stacking energy: -238.568 Base-Backbone interact. energy: -1.529 local terms energy: -262.964963 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -67.771 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -777.506097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.506097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.302351 (E_RNA) where: Base-Base interactions energy: -551.958 where: short stacking energy: -210.702 Base-Backbone interact. energy: 4.530 local terms energy: -230.873928 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -775.354716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.354716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.153037 (E_RNA) where: Base-Base interactions energy: -515.441 where: short stacking energy: -234.274 Base-Backbone interact. energy: -1.131 local terms energy: -259.580344 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -72.750 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: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -635.846932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.846932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.991107 (E_RNA) where: Base-Base interactions energy: -410.956 where: short stacking energy: -186.431 Base-Backbone interact. energy: -0.987 local terms energy: -224.048572 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -55.053 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -654.854080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.854080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.068297 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -177.414 Base-Backbone interact. energy: -0.607 local terms energy: -224.952186 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -592.066386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.066386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.414230 (E_RNA) where: Base-Base interactions energy: -394.728 where: short stacking energy: -160.551 Base-Backbone interact. energy: -1.056 local terms energy: -196.630134 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -39.078 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: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -494.676402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.676402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.002546 (E_RNA) where: Base-Base interactions energy: -311.043 where: short stacking energy: -142.029 Base-Backbone interact. energy: 0.210 local terms energy: -184.168808 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -465.877919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.877919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.980939 (E_RNA) where: Base-Base interactions energy: -297.196 where: short stacking energy: -131.776 Base-Backbone interact. energy: -0.123 local terms energy: -168.662369 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -27.151 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: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -430.571031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.571031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.845207 (E_RNA) where: Base-Base interactions energy: -270.183 where: short stacking energy: -120.321 Base-Backbone interact. energy: 3.111 local terms energy: -163.772937 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -25.654 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: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -352.558689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.558689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.788331 (E_RNA) where: Base-Base interactions energy: -198.803 where: short stacking energy: -95.504 Base-Backbone interact. energy: 1.219 local terms energy: -155.203657 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -803.918569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.918569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.471292 (E_RNA) where: Base-Base interactions energy: -550.623 where: short stacking energy: -233.957 Base-Backbone interact. energy: -1.059 local terms energy: -252.789831 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -65.857 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: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -772.319997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.319997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.832429 (E_RNA) where: Base-Base interactions energy: -520.860 where: short stacking energy: -198.944 Base-Backbone interact. energy: -2.472 local terms energy: -250.499794 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -59.384 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -768.639944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.639944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.850691 (E_RNA) where: Base-Base interactions energy: -511.391 where: short stacking energy: -231.695 Base-Backbone interact. energy: -2.208 local terms energy: -255.251689 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -75.201 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -640.651474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.651474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.699322 (E_RNA) where: Base-Base interactions energy: -412.636 where: short stacking energy: -174.545 Base-Backbone interact. energy: -2.638 local terms energy: -225.424898 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -639.920515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.920515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.527694 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -178.224 Base-Backbone interact. energy: -0.223 local terms energy: -215.060681 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -598.699308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.699308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.938549 (E_RNA) where: Base-Base interactions energy: -401.601 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.887 local terms energy: -196.450751 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -35.440 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: 480 Temperature: 1.200000 Total energy: -471.453831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.453831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.806277 (E_RNA) where: Base-Base interactions energy: -285.483 where: short stacking energy: -110.116 Base-Backbone interact. energy: -0.354 local terms energy: -185.969452 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -428.858885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.858885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.089498 (E_RNA) where: Base-Base interactions energy: -255.479 where: short stacking energy: -113.590 Base-Backbone interact. energy: 0.961 local terms energy: -174.571635 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -18.563 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: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -438.194894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.194894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.893360 (E_RNA) where: Base-Base interactions energy: -264.130 where: short stacking energy: -130.372 Base-Backbone interact. energy: 0.067 local terms energy: -174.830238 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -322.828342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.828342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.142988 (E_RNA) where: Base-Base interactions energy: -193.849 where: short stacking energy: -99.622 Base-Backbone interact. energy: 0.523 local terms energy: -129.816670 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -2.195 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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -808.858604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.858604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.912750 (E_RNA) where: Base-Base interactions energy: -545.640 where: short stacking energy: -244.162 Base-Backbone interact. energy: -3.370 local terms energy: -259.902737 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -75.250 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: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -772.957848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.957848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.638442 (E_RNA) where: Base-Base interactions energy: -522.412 where: short stacking energy: -216.161 Base-Backbone interact. energy: 0.994 local terms energy: -252.220648 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -751.624774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.624774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.055452 (E_RNA) where: Base-Base interactions energy: -495.033 where: short stacking energy: -218.949 Base-Backbone interact. energy: -0.333 local terms energy: -256.689716 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -72.017 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -647.052480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.052480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.884076 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -189.263 Base-Backbone interact. energy: -0.231 local terms energy: -213.049524 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -589.224455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.436538 (E_RNA) where: Base-Base interactions energy: -372.211 where: short stacking energy: -166.960 Base-Backbone interact. energy: -2.074 local terms energy: -215.151225 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -36.647 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: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -582.604420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.604420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.288152 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -170.935 Base-Backbone interact. energy: 0.093 local terms energy: -197.303333 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -480.150457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.150457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.424549 (E_RNA) where: Base-Base interactions energy: -300.204 where: short stacking energy: -137.320 Base-Backbone interact. energy: 4.024 local terms energy: -184.245211 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -450.009191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.009191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.606464 (E_RNA) where: Base-Base interactions energy: -276.408 where: short stacking energy: -129.001 Base-Backbone interact. energy: -0.586 local terms energy: -173.612740 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -384.869383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.869383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.003394 (E_RNA) where: Base-Base interactions energy: -226.882 where: short stacking energy: -105.709 Base-Backbone interact. energy: 1.966 local terms energy: -160.088096 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -23.356 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: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -373.356799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.356799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.581339 (E_RNA) where: Base-Base interactions energy: -231.281 where: short stacking energy: -100.434 Base-Backbone interact. energy: 3.052 local terms energy: -145.352609 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -13.583 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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -790.408190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.408190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.226933 (E_RNA) where: Base-Base interactions energy: -540.619 where: short stacking energy: -237.427 Base-Backbone interact. energy: -0.761 local terms energy: -249.847131 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -774.974579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.974579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.774206 (E_RNA) where: Base-Base interactions energy: -531.539 where: short stacking energy: -207.526 Base-Backbone interact. energy: 2.209 local terms energy: -246.444733 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -60.173 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: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -760.587774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.587774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.821284 (E_RNA) where: Base-Base interactions energy: -505.421 where: short stacking energy: -226.252 Base-Backbone interact. energy: -0.381 local terms energy: -255.018890 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -69.114 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: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -667.104866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.104866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.489898 (E_RNA) where: Base-Base interactions energy: -440.908 where: short stacking energy: -183.434 Base-Backbone interact. energy: -1.593 local terms energy: -224.988923 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -592.293027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.379689 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.397 local terms energy: -194.648156 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -617.787125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.787125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.727616 (E_RNA) where: Base-Base interactions energy: -426.670 where: short stacking energy: -178.326 Base-Backbone interact. energy: -0.774 local terms energy: -191.282884 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -458.095559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.095559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.715110 (E_RNA) where: Base-Base interactions energy: -280.564 where: short stacking energy: -131.359 Base-Backbone interact. energy: -0.239 local terms energy: -177.911784 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -473.514134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.514134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.647675 (E_RNA) where: Base-Base interactions energy: -297.855 where: short stacking energy: -132.083 Base-Backbone interact. energy: -0.187 local terms energy: -176.604890 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -355.046093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.046093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.196328 (E_RNA) where: Base-Base interactions energy: -199.388 where: short stacking energy: -93.102 Base-Backbone interact. energy: 1.154 local terms energy: -156.962078 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -9.825 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: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -318.489633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.489633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.325794 (E_RNA) where: Base-Base interactions energy: -188.140 where: short stacking energy: -76.408 Base-Backbone interact. energy: -1.731 local terms energy: -129.455166 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -802.718415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.718415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.080659 (E_RNA) where: Base-Base interactions energy: -547.081 where: short stacking energy: -234.821 Base-Backbone interact. energy: -1.785 local terms energy: -254.214460 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -772.740369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.740369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.228921 (E_RNA) where: Base-Base interactions energy: -524.067 where: short stacking energy: -218.191 Base-Backbone interact. energy: 0.156 local terms energy: -249.317530 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -61.125 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: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -758.457715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.457715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.925792 (E_RNA) where: Base-Base interactions energy: -521.577 where: short stacking energy: -232.246 Base-Backbone interact. energy: -0.089 local terms energy: -237.259322 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -70.295 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: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -677.931126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.931126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.209246 (E_RNA) where: Base-Base interactions energy: -459.957 where: short stacking energy: -196.489 Base-Backbone interact. energy: -3.448 local terms energy: -214.803746 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -617.426202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.426202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.848874 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -163.932 Base-Backbone interact. energy: -1.549 local terms energy: -221.271081 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -40.839 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: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -619.624034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.624034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.906484 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -176.207 Base-Backbone interact. energy: -0.429 local terms energy: -202.534260 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -459.900086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.900086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.217242 (E_RNA) where: Base-Base interactions energy: -275.164 where: short stacking energy: -148.005 Base-Backbone interact. energy: 0.762 local terms energy: -187.815223 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 2.317 (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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -443.683033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.683033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.813343 (E_RNA) where: Base-Base interactions energy: -278.535 where: short stacking energy: -118.323 Base-Backbone interact. energy: 1.987 local terms energy: -168.266240 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -375.553527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.553527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.627029 (E_RNA) where: Base-Base interactions energy: -209.539 where: short stacking energy: -105.453 Base-Backbone interact. energy: -0.562 local terms energy: -166.525830 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -318.604656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.604656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.317933 (E_RNA) where: Base-Base interactions energy: -174.383 where: short stacking energy: -82.571 Base-Backbone interact. energy: 0.194 local terms energy: -150.128923 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -805.336031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.336031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.460940 (E_RNA) where: Base-Base interactions energy: -548.903 where: short stacking energy: -223.355 Base-Backbone interact. energy: -1.825 local terms energy: -254.733246 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -65.675 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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -788.696320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.696320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.196105 (E_RNA) where: Base-Base interactions energy: -537.040 where: short stacking energy: -235.630 Base-Backbone interact. energy: 1.627 local terms energy: -253.782942 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -73.598 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: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -739.694429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.694429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.833091 (E_RNA) where: Base-Base interactions energy: -501.517 where: short stacking energy: -204.639 Base-Backbone interact. energy: -0.415 local terms energy: -237.901670 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -68.296 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: 484 Temperature: 1.050000 Total energy: -691.355177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.355177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.568083 (E_RNA) where: Base-Base interactions energy: -443.771 where: short stacking energy: -200.528 Base-Backbone interact. energy: -1.311 local terms energy: -246.486109 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -65.176 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: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -637.930589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.930589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.304771 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -182.209 Base-Backbone interact. energy: -0.685 local terms energy: -199.110801 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -603.879462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.879462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.411620 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.672 local terms energy: -204.725981 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -452.955247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.955247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.272870 (E_RNA) where: Base-Base interactions energy: -256.756 where: short stacking energy: -122.322 Base-Backbone interact. energy: -0.444 local terms energy: -196.072937 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -22.499 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: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -432.159466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.159466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.421826 (E_RNA) where: Base-Base interactions energy: -277.653 where: short stacking energy: -132.481 Base-Backbone interact. energy: -0.329 local terms energy: -154.439618 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -21.751 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: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -406.685330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.685330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.973018 (E_RNA) where: Base-Base interactions energy: -236.980 where: short stacking energy: -103.022 Base-Backbone interact. energy: 0.224 local terms energy: -170.216662 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -16.464 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: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -343.168501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.168501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.462286 (E_RNA) where: Base-Base interactions energy: -190.950 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.013 local terms energy: -152.498747 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -8.215 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: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -805.617114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.617114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.837437 (E_RNA) where: Base-Base interactions energy: -560.941 where: short stacking energy: -225.355 Base-Backbone interact. energy: 0.346 local terms energy: -245.242735 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -65.584 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -791.592189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.592189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.885942 (E_RNA) where: Base-Base interactions energy: -539.508 where: short stacking energy: -235.411 Base-Backbone interact. energy: 0.287 local terms energy: -252.664874 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -68.438 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: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -768.945141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.945141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.064879 (E_RNA) where: Base-Base interactions energy: -527.024 where: short stacking energy: -234.354 Base-Backbone interact. energy: -0.500 local terms energy: -241.540919 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -68.054 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -691.264416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.264416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.965033 (E_RNA) where: Base-Base interactions energy: -454.265 where: short stacking energy: -191.920 Base-Backbone interact. energy: -1.129 local terms energy: -236.571159 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -659.120110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.120110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.158812 (E_RNA) where: Base-Base interactions energy: -446.270 where: short stacking energy: -196.845 Base-Backbone interact. energy: -0.790 local terms energy: -213.099053 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -584.908845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.111183 (E_RNA) where: Base-Base interactions energy: -377.519 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.156 local terms energy: -207.435919 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -43.975 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: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -496.333878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.333878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.218942 (E_RNA) where: Base-Base interactions energy: -320.868 where: short stacking energy: -141.087 Base-Backbone interact. energy: -2.010 local terms energy: -174.341241 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -476.772104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.772104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.234047 (E_RNA) where: Base-Base interactions energy: -293.131 where: short stacking energy: -133.457 Base-Backbone interact. energy: -1.484 local terms energy: -183.618211 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -438.485762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.485762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.904879 (E_RNA) where: Base-Base interactions energy: -275.494 where: short stacking energy: -113.987 Base-Backbone interact. energy: 0.126 local terms energy: -163.537192 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -18.554 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: 485 Temperature: 1.350000 Total energy: -349.330696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.330696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.141241 (E_RNA) where: Base-Base interactions energy: -187.339 where: short stacking energy: -82.893 Base-Backbone interact. energy: 1.740 local terms energy: -164.541982 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -810.631443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.631443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.718070 (E_RNA) where: Base-Base interactions energy: -572.396 where: short stacking energy: -230.996 Base-Backbone interact. energy: -0.321 local terms energy: -238.000297 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -65.312 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -785.998896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.998896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.373562 (E_RNA) where: Base-Base interactions energy: -524.229 where: short stacking energy: -225.540 Base-Backbone interact. energy: 0.523 local terms energy: -262.668100 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -67.451 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -770.298430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.298430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.847512 (E_RNA) where: Base-Base interactions energy: -516.935 where: short stacking energy: -241.034 Base-Backbone interact. energy: -1.723 local terms energy: -252.189684 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -74.816 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -685.486964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.486964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.894991 (E_RNA) where: Base-Base interactions energy: -468.412 where: short stacking energy: -187.746 Base-Backbone interact. energy: -0.339 local terms energy: -217.143771 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -615.369559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.369559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.757965 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -184.114 Base-Backbone interact. energy: 1.904 local terms energy: -220.914899 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -689.154635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.154635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.354239 (E_RNA) where: Base-Base interactions energy: -472.090 where: short stacking energy: -198.494 Base-Backbone interact. energy: -0.424 local terms energy: -216.840102 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -514.633163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.633163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.840327 (E_RNA) where: Base-Base interactions energy: -329.845 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.937 local terms energy: -184.058742 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -28.334 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -447.049693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.049693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.266417 (E_RNA) where: Base-Base interactions energy: -289.016 where: short stacking energy: -118.872 Base-Backbone interact. energy: 3.188 local terms energy: -161.438308 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -444.258170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.258170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.411405 (E_RNA) where: Base-Base interactions energy: -278.764 where: short stacking energy: -112.355 Base-Backbone interact. energy: 4.714 local terms energy: -170.361222 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -22.851 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -350.469664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.469664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.711881 (E_RNA) where: Base-Base interactions energy: -205.611 where: short stacking energy: -102.959 Base-Backbone interact. energy: 0.270 local terms energy: -145.370421 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -9.671 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: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -798.869865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.869865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.955669 (E_RNA) where: Base-Base interactions energy: -551.600 where: short stacking energy: -217.869 Base-Backbone interact. energy: 0.131 local terms energy: -247.487226 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -60.778 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -794.070126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.070126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.089478 (E_RNA) where: Base-Base interactions energy: -539.835 where: short stacking energy: -239.165 Base-Backbone interact. energy: -0.729 local terms energy: -253.525400 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -71.891 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: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -752.642965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.642965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.124186 (E_RNA) where: Base-Base interactions energy: -508.344 where: short stacking energy: -231.500 Base-Backbone interact. energy: 0.044 local terms energy: -244.824247 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -69.830 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -644.480414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.480414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.615065 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -185.820 Base-Backbone interact. energy: 0.500 local terms energy: -216.662939 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -680.150750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.150750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.263033 (E_RNA) where: Base-Base interactions energy: -481.586 where: short stacking energy: -197.937 Base-Backbone interact. energy: 7.228 local terms energy: -205.905226 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -50.787 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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -652.155574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.155574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.500022 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -187.687 Base-Backbone interact. energy: 0.150 local terms energy: -211.011729 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -491.552458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.552458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.058702 (E_RNA) where: Base-Base interactions energy: -305.602 where: short stacking energy: -140.239 Base-Backbone interact. energy: -0.256 local terms energy: -186.201269 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -477.204715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.204715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.777516 (E_RNA) where: Base-Base interactions energy: -299.009 where: short stacking energy: -116.061 Base-Backbone interact. energy: 2.453 local terms energy: -181.221583 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -423.049813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.049813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.858880 (E_RNA) where: Base-Base interactions energy: -265.608 where: short stacking energy: -123.345 Base-Backbone interact. energy: -1.339 local terms energy: -156.911905 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -14.965 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: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -350.733335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.733335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.427928 (E_RNA) where: Base-Base interactions energy: -201.932 where: short stacking energy: -98.459 Base-Backbone interact. energy: 1.190 local terms energy: -150.685828 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -10.111 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -800.563760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.563760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.036686 (E_RNA) where: Base-Base interactions energy: -542.100 where: short stacking energy: -217.413 Base-Backbone interact. energy: -0.304 local terms energy: -258.632755 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -762.997534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.997534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.438115 (E_RNA) where: Base-Base interactions energy: -518.151 where: short stacking energy: -232.121 Base-Backbone interact. energy: -2.485 local terms energy: -242.801576 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -752.615598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.615598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.852123 (E_RNA) where: Base-Base interactions energy: -497.781 where: short stacking energy: -212.456 Base-Backbone interact. energy: -0.910 local terms energy: -255.160765 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -639.060780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.060780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.514109 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -185.276 Base-Backbone interact. energy: -0.813 local terms energy: -204.159816 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -50.132 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: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -632.262542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.262542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.574608 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.946 local terms energy: -203.687946 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -41.606 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: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -685.259953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.259953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.446776 (E_RNA) where: Base-Base interactions energy: -470.881 where: short stacking energy: -186.159 Base-Backbone interact. energy: 2.857 local terms energy: -217.423286 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -490.313184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.313184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.915982 (E_RNA) where: Base-Base interactions energy: -315.513 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.581 local terms energy: -174.822532 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -490.105376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.105376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.413190 (E_RNA) where: Base-Base interactions energy: -307.446 where: short stacking energy: -140.998 Base-Backbone interact. energy: -1.881 local terms energy: -181.086800 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -27.990 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: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -397.541048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.541048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.845254 (E_RNA) where: Base-Base interactions energy: -222.254 where: short stacking energy: -103.633 Base-Backbone interact. energy: 0.258 local terms energy: -175.848996 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -15.349 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: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -350.251785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.251785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.533229 (E_RNA) where: Base-Base interactions energy: -199.099 where: short stacking energy: -99.191 Base-Backbone interact. energy: -1.828 local terms energy: -149.606894 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -14.916 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: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -814.656417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.656417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.410630 (E_RNA) where: Base-Base interactions energy: -566.850 where: short stacking energy: -223.067 Base-Backbone interact. energy: -0.944 local terms energy: -247.616808 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -776.932351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.932351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.346429 (E_RNA) where: Base-Base interactions energy: -519.706 where: short stacking energy: -229.469 Base-Backbone interact. energy: 0.256 local terms energy: -257.896302 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -69.142 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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -756.379160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.379160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.074197 (E_RNA) where: Base-Base interactions energy: -517.988 where: short stacking energy: -225.761 Base-Backbone interact. energy: -2.114 local terms energy: -236.972893 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -667.467106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.467106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.739141 (E_RNA) where: Base-Base interactions energy: -459.331 where: short stacking energy: -182.954 Base-Backbone interact. energy: -0.790 local terms energy: -207.618238 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -623.526630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.526630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.336860 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -168.012 Base-Backbone interact. energy: -1.428 local terms energy: -216.241480 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -622.380650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.380650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.340074 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.690 local terms energy: -208.016597 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -483.562492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.562492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.843434 (E_RNA) where: Base-Base interactions energy: -301.709 where: short stacking energy: -135.092 Base-Backbone interact. energy: -0.347 local terms energy: -181.787495 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -26.482 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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -480.390079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.390079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.463743 (E_RNA) where: Base-Base interactions energy: -314.075 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.917 local terms energy: -166.471551 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -393.212528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.212528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.768630 (E_RNA) where: Base-Base interactions energy: -238.257 where: short stacking energy: -112.661 Base-Backbone interact. energy: -1.038 local terms energy: -154.473141 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -379.463297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.463297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.891933 (E_RNA) where: Base-Base interactions energy: -242.742 where: short stacking energy: -107.770 Base-Backbone interact. energy: 2.289 local terms energy: -139.438961 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -8.690 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: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -796.393894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.393894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.535620 (E_RNA) where: Base-Base interactions energy: -545.216 where: short stacking energy: -249.872 Base-Backbone interact. energy: -2.073 local terms energy: -249.246324 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -786.090290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.090290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.063167 (E_RNA) where: Base-Base interactions energy: -533.795 where: short stacking energy: -215.070 Base-Backbone interact. energy: -1.078 local terms energy: -252.190519 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -739.302299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.302299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.980850 (E_RNA) where: Base-Base interactions energy: -502.625 where: short stacking energy: -202.156 Base-Backbone interact. energy: -0.898 local terms energy: -236.457325 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -57.378 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: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -673.277961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.277961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.582124 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -177.159 Base-Backbone interact. energy: -2.333 local terms energy: -232.712268 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -50.880 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: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -677.656284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.656284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.825108 (E_RNA) where: Base-Base interactions energy: -456.967 where: short stacking energy: -194.416 Base-Backbone interact. energy: 0.657 local terms energy: -221.515040 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -55.323 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: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -562.502119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.502119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.741773 (E_RNA) where: Base-Base interactions energy: -365.962 where: short stacking energy: -156.326 Base-Backbone interact. energy: -1.691 local terms energy: -195.088027 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -37.168 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: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -497.040991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.040991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.557947 (E_RNA) where: Base-Base interactions energy: -315.053 where: short stacking energy: -119.791 Base-Backbone interact. energy: -1.729 local terms energy: -180.776698 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -25.774 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: 490 Temperature: 1.250000 Total energy: -455.966316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.966316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.009939 (E_RNA) where: Base-Base interactions energy: -277.423 where: short stacking energy: -130.531 Base-Backbone interact. energy: -0.764 local terms energy: -177.822803 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -23.379 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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -390.477076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.477076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.628871 (E_RNA) where: Base-Base interactions energy: -238.606 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.253 local terms energy: -151.770301 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -18.273 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: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -367.396252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.396252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.924103 (E_RNA) where: Base-Base interactions energy: -208.806 where: short stacking energy: -93.809 Base-Backbone interact. energy: -0.189 local terms energy: -158.928547 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -785.935179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.935179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.971374 (E_RNA) where: Base-Base interactions energy: -529.352 where: short stacking energy: -229.085 Base-Backbone interact. energy: 0.792 local terms energy: -257.411700 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -788.340039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.340039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.049813 (E_RNA) where: Base-Base interactions energy: -535.561 where: short stacking energy: -228.291 Base-Backbone interact. energy: 3.071 local terms energy: -256.559646 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -760.151476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.151476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.240227 (E_RNA) where: Base-Base interactions energy: -525.448 where: short stacking energy: -222.114 Base-Backbone interact. energy: 1.633 local terms energy: -236.424933 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -61.032 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: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -657.743554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.743554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.002615 (E_RNA) where: Base-Base interactions energy: -442.923 where: short stacking energy: -173.372 Base-Backbone interact. energy: -1.398 local terms energy: -213.681694 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -40.187 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: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -642.536894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.536894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.785627 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -185.443 Base-Backbone interact. energy: -0.862 local terms energy: -206.625042 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -43.381 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: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -559.360131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.360131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.812357 (E_RNA) where: Base-Base interactions energy: -360.236 where: short stacking energy: -157.939 Base-Backbone interact. energy: 1.236 local terms energy: -200.812544 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -36.690 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: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -474.421498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.421498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.058650 (E_RNA) where: Base-Base interactions energy: -304.702 where: short stacking energy: -126.370 Base-Backbone interact. energy: -0.586 local terms energy: -169.770939 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -24.771 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: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -487.209839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.209839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.357740 (E_RNA) where: Base-Base interactions energy: -294.472 where: short stacking energy: -140.586 Base-Backbone interact. energy: 0.007 local terms energy: -192.892645 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -40.913 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: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -415.392616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.392616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.996726 (E_RNA) where: Base-Base interactions energy: -249.650 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.556 local terms energy: -165.790426 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -334.211349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.211349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.886265 (E_RNA) where: Base-Base interactions energy: -204.250 where: short stacking energy: -101.128 Base-Backbone interact. energy: -0.373 local terms energy: -130.263436 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -9.006 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -767.395839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.395839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.552106 (E_RNA) where: Base-Base interactions energy: -527.420 where: short stacking energy: -208.284 Base-Backbone interact. energy: 0.814 local terms energy: -240.945905 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -778.758575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.758575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.976133 (E_RNA) where: Base-Base interactions energy: -517.593 where: short stacking energy: -240.601 Base-Backbone interact. energy: -0.740 local terms energy: -260.643813 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -72.793 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: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -781.271962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.271962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.435318 (E_RNA) where: Base-Base interactions energy: -524.411 where: short stacking energy: -238.864 Base-Backbone interact. energy: -0.280 local terms energy: -256.744025 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -67.704 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: 492 Temperature: 1.050000 Total energy: -636.949419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.949419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.354995 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -176.018 Base-Backbone interact. energy: -1.506 local terms energy: -214.712152 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -647.134204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.134204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.374571 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -188.032 Base-Backbone interact. energy: -0.853 local terms energy: -208.463842 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -553.566939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.566939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.593307 (E_RNA) where: Base-Base interactions energy: -364.760 where: short stacking energy: -159.099 Base-Backbone interact. energy: -2.568 local terms energy: -187.265166 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -497.891197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.891197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.011434 (E_RNA) where: Base-Base interactions energy: -312.746 where: short stacking energy: -136.056 Base-Backbone interact. energy: -1.726 local terms energy: -183.539244 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -478.174831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.174831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.244078 (E_RNA) where: Base-Base interactions energy: -284.302 where: short stacking energy: -123.696 Base-Backbone interact. energy: -0.689 local terms energy: -193.253533 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -25.157 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: 492 Temperature: 1.300000 Total energy: -415.575783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.575783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.046547 (E_RNA) where: Base-Base interactions energy: -253.258 where: short stacking energy: -105.635 Base-Backbone interact. energy: -0.769 local terms energy: -162.019356 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -315.358595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.358595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.261807 (E_RNA) where: Base-Base interactions energy: -170.470 where: short stacking energy: -93.967 Base-Backbone interact. energy: -0.333 local terms energy: -149.458232 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -780.965180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.965180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.185855 (E_RNA) where: Base-Base interactions energy: -531.494 where: short stacking energy: -229.262 Base-Backbone interact. energy: 0.838 local terms energy: -250.529608 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -58.441 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: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -789.239628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.239628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.397231 (E_RNA) where: Base-Base interactions energy: -531.899 where: short stacking energy: -236.237 Base-Backbone interact. energy: -0.856 local terms energy: -256.642473 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -66.458 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: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -753.861964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.861964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.345252 (E_RNA) where: Base-Base interactions energy: -515.744 where: short stacking energy: -227.754 Base-Backbone interact. energy: 3.116 local terms energy: -241.717192 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -70.491 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -688.393480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.393480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.560124 (E_RNA) where: Base-Base interactions energy: -474.975 where: short stacking energy: -199.482 Base-Backbone interact. energy: -0.175 local terms energy: -213.409781 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -53.004 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: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -623.277729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.277729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.729795 (E_RNA) where: Base-Base interactions energy: -399.012 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.616 local terms energy: -225.102454 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -558.082094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.082094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.749325 (E_RNA) where: Base-Base interactions energy: -359.732 where: short stacking energy: -156.605 Base-Backbone interact. energy: 1.380 local terms energy: -200.397467 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -40.691 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: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -468.475699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.475699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.744872 (E_RNA) where: Base-Base interactions energy: -288.677 where: short stacking energy: -131.000 Base-Backbone interact. energy: -2.082 local terms energy: -177.985405 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -33.869 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: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -440.018414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.018414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.196821 (E_RNA) where: Base-Base interactions energy: -252.015 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.974 local terms energy: -187.207828 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -33.925 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: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -430.462253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.462253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.578414 (E_RNA) where: Base-Base interactions energy: -278.520 where: short stacking energy: -132.813 Base-Backbone interact. energy: 2.018 local terms energy: -154.076809 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -17.922 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: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -322.158374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.158374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.705527 (E_RNA) where: Base-Base interactions energy: -180.842 where: short stacking energy: -66.529 Base-Backbone interact. energy: -1.692 local terms energy: -140.171574 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -808.400201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.400201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.419009 (E_RNA) where: Base-Base interactions energy: -550.488 where: short stacking energy: -248.783 Base-Backbone interact. energy: 0.567 local terms energy: -258.498111 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -69.189 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: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -760.559726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.559726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.016489 (E_RNA) where: Base-Base interactions energy: -510.825 where: short stacking energy: -210.875 Base-Backbone interact. energy: -0.574 local terms energy: -249.617630 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -60.599 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -765.584451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.584451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.733002 (E_RNA) where: Base-Base interactions energy: -520.901 where: short stacking energy: -226.525 Base-Backbone interact. energy: 1.030 local terms energy: -245.862012 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -68.136 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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -675.219512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.219512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.507002 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -186.377 Base-Backbone interact. energy: -1.408 local terms energy: -230.438398 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -49.855 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: 494 Temperature: 1.100000 Total energy: -661.474601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.474601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.930929 (E_RNA) where: Base-Base interactions energy: -448.637 where: short stacking energy: -201.858 Base-Backbone interact. energy: -2.030 local terms energy: -211.263373 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -577.407847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.129097 (E_RNA) where: Base-Base interactions energy: -381.950 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.009 local terms energy: -196.170104 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -441.062593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.062593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.270092 (E_RNA) where: Base-Base interactions energy: -255.557 where: short stacking energy: -119.222 Base-Backbone interact. energy: 2.054 local terms energy: -187.767128 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -30.647 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: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -464.773084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.773084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.659374 (E_RNA) where: Base-Base interactions energy: -278.507 where: short stacking energy: -135.403 Base-Backbone interact. energy: 0.872 local terms energy: -188.024540 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -32.033 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: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -415.193986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.193986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.402775 (E_RNA) where: Base-Base interactions energy: -255.224 where: short stacking energy: -99.697 Base-Backbone interact. energy: -0.093 local terms energy: -160.085053 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -12.851 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: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -309.993132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.993132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.588006 (E_RNA) where: Base-Base interactions energy: -165.523 where: short stacking energy: -86.275 Base-Backbone interact. energy: 0.761 local terms energy: -148.825544 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -815.598891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.598891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.630906 (E_RNA) where: Base-Base interactions energy: -549.894 where: short stacking energy: -244.560 Base-Backbone interact. energy: 0.392 local terms energy: -266.129368 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -66.254 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: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -773.310410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.310410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.483372 (E_RNA) where: Base-Base interactions energy: -529.193 where: short stacking energy: -238.380 Base-Backbone interact. energy: 1.509 local terms energy: -245.800020 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -70.939 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -760.953559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.953559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.199523 (E_RNA) where: Base-Base interactions energy: -530.247 where: short stacking energy: -203.979 Base-Backbone interact. energy: 1.073 local terms energy: -232.026203 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -52.055 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: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -656.470583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.470583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.803403 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -182.933 Base-Backbone interact. energy: -0.428 local terms energy: -224.023633 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -53.242 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: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -673.892929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.892929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.804213 (E_RNA) where: Base-Base interactions energy: -461.842 where: short stacking energy: -179.206 Base-Backbone interact. energy: 1.913 local terms energy: -214.875381 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -562.631424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.631424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.820747 (E_RNA) where: Base-Base interactions energy: -368.817 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.639 local terms energy: -193.365148 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -37.823 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: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -440.451464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.451464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.864651 (E_RNA) where: Base-Base interactions energy: -273.613 where: short stacking energy: -125.711 Base-Backbone interact. energy: 2.185 local terms energy: -169.436464 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -452.821896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.821896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.488588 (E_RNA) where: Base-Base interactions energy: -251.773 where: short stacking energy: -119.928 Base-Backbone interact. energy: -1.090 local terms energy: -200.625944 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -438.407133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.407133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.433865 (E_RNA) where: Base-Base interactions energy: -257.495 where: short stacking energy: -106.340 Base-Backbone interact. energy: -1.458 local terms energy: -179.481428 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -27.613 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: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -339.918809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.918809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.171562 (E_RNA) where: Base-Base interactions energy: -190.917 where: short stacking energy: -83.297 Base-Backbone interact. energy: -0.123 local terms energy: -149.131254 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -11.458 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: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -802.154498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.154498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.871828 (E_RNA) where: Base-Base interactions energy: -541.670 where: short stacking energy: -237.555 Base-Backbone interact. energy: -0.926 local terms energy: -260.275727 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -68.116 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -772.007131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.007131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.279623 (E_RNA) where: Base-Base interactions energy: -510.482 where: short stacking energy: -226.907 Base-Backbone interact. energy: -0.785 local terms energy: -261.012964 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -71.783 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -767.340223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.340223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.707240 (E_RNA) where: Base-Base interactions energy: -527.638 where: short stacking energy: -227.543 Base-Backbone interact. energy: 0.513 local terms energy: -240.581641 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -59.749 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: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -645.483588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.483588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.632522 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -171.829 Base-Backbone interact. energy: -1.103 local terms energy: -214.736417 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -43.304 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: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -624.013478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.013478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.040645 (E_RNA) where: Base-Base interactions energy: -422.037 where: short stacking energy: -181.368 Base-Backbone interact. energy: 2.616 local terms energy: -204.619034 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.252 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: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -624.583998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.583998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.822678 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -185.099 Base-Backbone interact. energy: -0.978 local terms energy: -201.712018 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -46.937 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: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -479.530227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.530227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.751862 (E_RNA) where: Base-Base interactions energy: -285.728 where: short stacking energy: -126.049 Base-Backbone interact. energy: -0.728 local terms energy: -193.296001 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -28.659 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -399.131348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.131348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.280777 (E_RNA) where: Base-Base interactions energy: -247.862 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.354 local terms energy: -151.064160 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -18.804 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: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -335.769108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.769108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.116058 (E_RNA) where: Base-Base interactions energy: -175.198 where: short stacking energy: -81.915 Base-Backbone interact. energy: -0.699 local terms energy: -161.218912 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -409.689845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.689845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.805592 (E_RNA) where: Base-Base interactions energy: -244.354 where: short stacking energy: -109.554 Base-Backbone interact. energy: -0.191 local terms energy: -166.261483 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -796.547996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.547996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.621568 (E_RNA) where: Base-Base interactions energy: -548.789 where: short stacking energy: -237.376 Base-Backbone interact. energy: -1.445 local terms energy: -246.387007 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -776.962559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.962559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.591889 (E_RNA) where: Base-Base interactions energy: -534.846 where: short stacking energy: -234.499 Base-Backbone interact. energy: 0.600 local terms energy: -243.345884 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -61.631 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: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -764.376305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.376305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.600099 (E_RNA) where: Base-Base interactions energy: -529.269 where: short stacking energy: -232.739 Base-Backbone interact. energy: -0.459 local terms energy: -234.871865 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -64.424 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: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -676.340835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.340835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.582878 (E_RNA) where: Base-Base interactions energy: -447.603 where: short stacking energy: -187.487 Base-Backbone interact. energy: 0.426 local terms energy: -229.405573 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.069 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: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -611.856918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.856918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.324995 (E_RNA) where: Base-Base interactions energy: -406.582 where: short stacking energy: -171.015 Base-Backbone interact. energy: 1.585 local terms energy: -207.328275 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -593.210584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.210584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.657442 (E_RNA) where: Base-Base interactions energy: -390.925 where: short stacking energy: -168.623 Base-Backbone interact. energy: 2.076 local terms energy: -204.808419 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -39.558 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: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -472.137477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.137477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.451459 (E_RNA) where: Base-Base interactions energy: -299.284 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.114 local terms energy: -174.054108 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 1.314 (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: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -376.515910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.515910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.825795 (E_RNA) where: Base-Base interactions energy: -218.075 where: short stacking energy: -109.585 Base-Backbone interact. energy: -0.410 local terms energy: -158.341320 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -364.183973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.183973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.548788 (E_RNA) where: Base-Base interactions energy: -195.769 where: short stacking energy: -95.632 Base-Backbone interact. energy: -0.669 local terms energy: -168.110498 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -16.026 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: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -386.937807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.937807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.481235 (E_RNA) where: Base-Base interactions energy: -243.444 where: short stacking energy: -110.362 Base-Backbone interact. energy: 1.513 local terms energy: -145.550057 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -789.824341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.824341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.223249 (E_RNA) where: Base-Base interactions energy: -538.490 where: short stacking energy: -234.513 Base-Backbone interact. energy: 3.516 local terms energy: -255.249586 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -62.078 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: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -778.602647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.602647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.260089 (E_RNA) where: Base-Base interactions energy: -526.428 where: short stacking energy: -239.330 Base-Backbone interact. energy: -1.148 local terms energy: -251.684163 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -749.962274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.962274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.201497 (E_RNA) where: Base-Base interactions energy: -504.831 where: short stacking energy: -214.526 Base-Backbone interact. energy: -1.456 local terms energy: -243.914207 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -63.724 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: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -680.756104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.756104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.959187 (E_RNA) where: Base-Base interactions energy: -458.328 where: short stacking energy: -200.385 Base-Backbone interact. energy: -1.141 local terms energy: -221.490242 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -641.590591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.590591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.711927 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -177.979 Base-Backbone interact. energy: 0.103 local terms energy: -216.729584 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -48.958 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: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -597.490939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.490939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.904216 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -186.384 Base-Backbone interact. energy: 1.146 local terms energy: -182.436236 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -34.099 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: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -490.375746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.375746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.652397 (E_RNA) where: Base-Base interactions energy: -312.944 where: short stacking energy: -140.242 Base-Backbone interact. energy: 0.170 local terms energy: -177.877605 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -23.843 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: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -381.796221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.796221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.008169 (E_RNA) where: Base-Base interactions energy: -221.808 where: short stacking energy: -115.664 Base-Backbone interact. energy: -1.195 local terms energy: -160.004969 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -447.669635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.669635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.990709 (E_RNA) where: Base-Base interactions energy: -270.708 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.586 local terms energy: -176.697320 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -28.309 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: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -359.013026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.013026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.168301 (E_RNA) where: Base-Base interactions energy: -212.506 where: short stacking energy: -102.312 Base-Backbone interact. energy: -0.780 local terms energy: -145.882644 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -9.068 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: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -801.341013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.341013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.623249 (E_RNA) where: Base-Base interactions energy: -556.807 where: short stacking energy: -225.563 Base-Backbone interact. energy: -0.141 local terms energy: -244.675547 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -58.877 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: 499 Temperature: 0.950000 Total energy: -785.338629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.338629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.766992 (E_RNA) where: Base-Base interactions energy: -543.892 where: short stacking energy: -242.166 Base-Backbone interact. energy: -0.268 local terms energy: -241.607483 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -64.110 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: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -764.275478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.275478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.784431 (E_RNA) where: Base-Base interactions energy: -506.881 where: short stacking energy: -221.325 Base-Backbone interact. energy: -0.292 local terms energy: -257.611868 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -678.359469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.359469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.257390 (E_RNA) where: Base-Base interactions energy: -450.844 where: short stacking energy: -201.112 Base-Backbone interact. energy: -2.296 local terms energy: -226.117369 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -636.888077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.888077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.772834 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -182.039 Base-Backbone interact. energy: -0.768 local terms energy: -193.310367 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -586.281454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.281454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.083205 (E_RNA) where: Base-Base interactions energy: -387.326 where: short stacking energy: -180.296 Base-Backbone interact. energy: -0.022 local terms energy: -199.735538 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -494.479769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.479769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.709309 (E_RNA) where: Base-Base interactions energy: -301.932 where: short stacking energy: -123.470 Base-Backbone interact. energy: -1.024 local terms energy: -191.753437 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -35.803 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: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -464.001054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.001054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.437814 (E_RNA) where: Base-Base interactions energy: -292.709 where: short stacking energy: -140.588 Base-Backbone interact. energy: -0.445 local terms energy: -171.284040 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -30.853 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: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -377.954746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.954746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.177277 (E_RNA) where: Base-Base interactions energy: -214.593 where: short stacking energy: -113.937 Base-Backbone interact. energy: -0.841 local terms energy: -162.743580 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -16.775 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: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -349.074467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.074467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.263286 (E_RNA) where: Base-Base interactions energy: -197.401 where: short stacking energy: -94.207 Base-Backbone interact. energy: 0.649 local terms energy: -152.511366 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -0.337 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: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -799.443614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.443614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.463883 (E_RNA) where: Base-Base interactions energy: -555.003 where: short stacking energy: -222.612 Base-Backbone interact. energy: -1.353 local terms energy: -243.107846 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -752.472502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.472502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.888582 (E_RNA) where: Base-Base interactions energy: -502.345 where: short stacking energy: -221.635 Base-Backbone interact. energy: -0.964 local terms energy: -249.578727 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -62.949 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -758.308529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.308529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.561285 (E_RNA) where: Base-Base interactions energy: -507.769 where: short stacking energy: -228.279 Base-Backbone interact. energy: -0.865 local terms energy: -249.927107 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -68.555 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: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -675.253652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.253652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.208828 (E_RNA) where: Base-Base interactions energy: -456.106 where: short stacking energy: -195.233 Base-Backbone interact. energy: -0.218 local terms energy: -219.885303 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -661.301821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.301821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.223618 (E_RNA) where: Base-Base interactions energy: -440.706 where: short stacking energy: -186.806 Base-Backbone interact. energy: -1.398 local terms energy: -220.119500 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -600.227091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.227091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.309654 (E_RNA) where: Base-Base interactions energy: -392.467 where: short stacking energy: -174.551 Base-Backbone interact. energy: -1.452 local terms energy: -206.390072 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -48.088 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: 500 Temperature: 1.200000 Total energy: -464.463549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.463549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.311042 (E_RNA) where: Base-Base interactions energy: -283.887 where: short stacking energy: -138.745 Base-Backbone interact. energy: -0.964 local terms energy: -180.460847 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -27.819 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: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -484.568405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.568405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.825955 (E_RNA) where: Base-Base interactions energy: -303.185 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.522 local terms energy: -181.118584 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -379.193512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.193512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.389086 (E_RNA) where: Base-Base interactions energy: -205.294 where: short stacking energy: -101.454 Base-Backbone interact. energy: -1.866 local terms energy: -172.229597 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -10.913 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -361.420681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.420681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.407388 (E_RNA) where: Base-Base interactions energy: -190.385 where: short stacking energy: -84.908 Base-Backbone interact. energy: -0.945 local terms energy: -172.076967 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -784.934334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.934334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.062698 (E_RNA) where: Base-Base interactions energy: -551.515 where: short stacking energy: -218.891 Base-Backbone interact. energy: 0.783 local terms energy: -235.330217 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -56.156 Dist. restrs. and SS energy: 1.128 (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: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -796.221403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.221403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.539562 (E_RNA) where: Base-Base interactions energy: -544.405 where: short stacking energy: -246.306 Base-Backbone interact. energy: -1.808 local terms energy: -250.326599 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -767.123995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.123995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.606991 (E_RNA) where: Base-Base interactions energy: -521.258 where: short stacking energy: -220.603 Base-Backbone interact. energy: -1.448 local terms energy: -244.900925 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -658.543919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.543919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.920238 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -185.169 Base-Backbone interact. energy: -0.491 local terms energy: -228.407361 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -656.118645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.118645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.826496 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -177.299 Base-Backbone interact. energy: -0.906 local terms energy: -234.897432 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -579.240026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.240026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.726711 (E_RNA) where: Base-Base interactions energy: -375.431 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.644 local terms energy: -203.651705 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -36.308 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: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -468.004411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.004411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.102114 (E_RNA) where: Base-Base interactions energy: -293.966 where: short stacking energy: -139.106 Base-Backbone interact. energy: 0.007 local terms energy: -174.143121 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -27.156 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: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -467.593160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.593160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.358314 (E_RNA) where: Base-Base interactions energy: -303.196 where: short stacking energy: -129.107 Base-Backbone interact. energy: -2.009 local terms energy: -163.152884 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -350.045661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.045661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.821807 (E_RNA) where: Base-Base interactions energy: -195.275 where: short stacking energy: -88.102 Base-Backbone interact. energy: -1.011 local terms energy: -156.535880 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -319.518443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.518443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.910449 (E_RNA) where: Base-Base interactions energy: -165.736 where: short stacking energy: -90.528 Base-Backbone interact. energy: -1.571 local terms energy: -155.604112 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 55517329 moves confirmed later: 64617357 all moves confirmed: 120134686 percent of confirmed moves: 15.016836 current total energy: -709.609378 recalc. total energy: -709.609378 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 49971627 moves confirmed later: 57144504 all moves confirmed: 107116131 percent of confirmed moves: 13.389516 current total energy: -694.115492 recalc. total energy: -694.115492 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 39852735 moves confirmed later: 43821075 all moves confirmed: 83673810 percent of confirmed moves: 10.459226 current total energy: -661.477186 recalc. total energy: -661.477186 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 49243797 moves confirmed later: 56479846 all moves confirmed: 105723643 percent of confirmed moves: 13.215455 current total energy: -631.873484 recalc. total energy: -631.873484 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 48723540 moves confirmed later: 55589416 all moves confirmed: 104312956 percent of confirmed moves: 13.039119 current total energy: -607.236226 recalc. total energy: -607.236226 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 66490095 moves confirmed later: 79186617 all moves confirmed: 145676712 percent of confirmed moves: 18.209589 current total energy: -517.663340 recalc. total energy: -517.663340 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 70166879 moves confirmed later: 84121497 all moves confirmed: 154288376 percent of confirmed moves: 19.286047 current total energy: -380.510549 recalc. total energy: -380.510549 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 52316686 moves confirmed later: 60638133 all moves confirmed: 112954819 percent of confirmed moves: 14.119352 current total energy: -349.238374 recalc. total energy: -349.238374 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 48026376 moves confirmed later: 54675614 all moves confirmed: 102701990 percent of confirmed moves: 12.837749 current total energy: -271.497010 recalc. total energy: -271.497010 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 66818034 moves confirmed later: 79575391 all moves confirmed: 146393425 percent of confirmed moves: 18.299178 current total energy: -262.617553 recalc. total energy: -262.617553 out arg RESULTS//1/DAPT-2ac5eba8_01 Time of doing 8000000 iterations: 10653.863 seconds